49789494
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
16
8
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
3
4
4
5
5
6
6
6
7
7
9
10
10
11
11
11
12
13
13
14
14
16
16
17
17
18
18
19
19
20
21
21
22
23
23
23
24
24
25
25
26
27
27
28
28
28
29
29
7
10
20
28
8
11
32
8
15
9
15
15
23
38
8
9
12
12
14
13
30
31
33
16
17
18
19
20
34
21
35
24
36
25
37
22
22
39
40
27
41
42
26
43
26
44
45
29
46
47
48
49
50
51
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
2
1
2
1
1
1
1
1
2
1
2
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
6.4103
5.4641
4.5981
3.732
4.5981
2.866
5.4641
4.5981
5.4641
6.9939
3.732
6.4103
3.732
7.9939
3.732
4.5981
2.866
8.4939
8.4939
4.5981
2.866
3.732
2.866
9.4939
9.4939
9.9939
2
5.4641
2
3.1215
3.52
5.135
6.6029
5.135
2.3291
8.1839
8.1839
2.3291
2.3291
3.732
3.0781
3.4766
9.8039
9.8039
10.6139
1.4631
6.0841
5.4641
4.8441
1.4631
2.5369
-0.6953
4
0.5
-1
-2.5
-2.5
-1
-0.5
-2
-1.5
1
-2.3047
2
-1.5
-2
2.5
2.5
-2.366
-0.634
3.5
3.5
4
-3.5
-2.366
-0.634
-1.5
-4
5
-5
1.1077
0.4174
0.81
-2.894
2.19
2.19
-2.903
-0.097
-2.19
3.81
4.62
-4.0826
-3.3923
-2.903
-0.097
-1.5
-3.69
5
5.62
5
-5.31
-5.31
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
4
4
5
5
7
7
9
10
13
13
14
14
16
17
18
19
20
21
24
25
7
10
8
15
9
15
8
9
12
12
16
17
18
19
20
21
24
25
22
22
26
26
0
Compound
Canonicalized
5
2010.09.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
515
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BA0004000000000000000000000000001200000003C608000000000005801FC00001E04100000000C0CC1DE0633F7B6C81408A4032662640083A8A9212AB04998BC3E6C988C2E22E4F9DB84342C6CD013E8E827B0C0D00E00000100000000000000020000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N2-allyl-N4-[(3-methoxyphenyl)methyl]-6-phenyl-thieno[3,2-d]pyrimidine-2,4-diamine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N4-[(3-methoxyphenyl)methyl]-6-phenyl-N2-prop-2-enylthieno[3,2-d]pyrimidine-2,4-diamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-N-[(3-methoxyphenyl)methyl]-6-phenyl-2-N-prop-2-enylthieno[3,2-d]pyrimidine-2,4-diamine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N4-[(3-methoxyphenyl)methyl]-6-phenyl-N2-prop-2-enyl-thieno[3,2-d]pyrimidine-2,4-diamine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
allyl-[4-(m-anisylamino)-6-phenyl-thieno[3,2-d]pyrimidin-2-yl]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C23H22N4OS/c1-3-12-24-23-26-19-14-20(17-9-5-4-6-10-17)29-21(19)22(27-23)25-15-16-8-7-11-18(13-16)28-2/h3-11,13-14H,1,12,15H2,2H3,(H2,24,25,26,27)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
DUDPJHCRAOFWCS-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
402.151432
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C23H22N4OS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
402.51198
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC=CC(=C1)CNC2=NC(=NC3=C2SC(=C3)C4=CC=CC=C4)NCC=C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC=CC(=C1)CNC2=NC(=NC3=C2SC(=C3)C4=CC=CC=C4)NCC=C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
87.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
402.151432
29
0
0
0
0
0
0
0
1
6