60196437
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
9
9
8
8
8
7
7
7
7
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
2
3
3
4
4
5
6
6
6
7
7
7
8
8
9
9
10
10
10
11
11
12
12
12
13
13
13
14
15
15
17
18
19
20
21
21
21
22
22
23
24
24
25
25
26
26
23
27
10
37
17
22
19
11
16
36
14
19
21
14
16
16
18
11
12
13
28
29
30
31
32
33
34
35
15
17
18
20
38
20
39
40
41
42
23
24
25
26
43
27
44
27
45
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
2
1
1
2
1
2
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
5.4641
2
11.5904
5.4641
3.732
8.9942
5.4641
7.2241
8.1301
10.7263
9.8622
11.2296
10.2229
6.3301
6.3301
8.1301
5.4641
7.2241
4.5981
4.5981
5.4641
4.5981
4.5981
3.732
3.732
2.866
2.866
10.2625
9.4655
11.7653
11.5417
10.6939
9.6872
9.9109
10.7587
8.9918
12.1285
7.2169
4.0611
4.8441
5.4641
6.0841
3.732
3.732
2.3291
3
3
-2.5342
1
-2
-2.0242
-2
-2.0347
-0.4792
-2.0308
-1.5275
-1.1667
-2.8949
-1.5
-0.5
-1.5208
0
0.0347
-1.5
-0.5
-3
1.5
2.5
1
3
1.5
2.5
-1.0541
-1.051
-1.4788
-0.631
-0.8547
-2.5828
-3.4306
-3.207
-2.6441
-2.2262
0.6546
-0.19
-3
-3.62
-3
0.38
3.62
1.19
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
7
7
8
8
9
9
14
15
15
17
19
22
22
23
24
25
26
14
19
14
16
16
18
15
17
18
20
20
23
24
25
26
27
27
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
589
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB1800000000000000000000000000000000000003C408000000000000081C000001F00100800000C44C19A0C3FB697C81600A802337774008288293120A009D8A02E4CD88E2EA2C4795A863C28AEC713D8A9278040000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-(2,4-difluorophenoxy)-2-[(2-hydroxy-2-methyl-propyl)amino]-8-methyl-pyrido[2,3-d]pyrimidin-7-one
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-(2,4-difluorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methyl-7-pyrido[2,3-d]pyrimidinone
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-(2,4-difluorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-[2,4-bis(fluoranyl)phenoxy]-8-methyl-2-[(2-methyl-2-oxidanyl-propyl)amino]pyrido[2,3-d]pyrimidin-7-one
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-(2,4-difluorophenoxy)-2-[(2-hydroxy-2-methyl-propyl)amino]-8-methyl-pyrido[2,3-d]pyrimidin-7-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C18H18F2N4O3/c1-18(2,26)9-22-17-21-8-11-14(7-15(25)24(3)16(11)23-17)27-13-5-4-10(19)6-12(13)20/h4-8,26H,9H2,1-3H3,(H,21,22,23)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
KOKXXPKAPFSRCR-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
376.134697
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H18F2N4O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
376.357326
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)(CNC1=NC=C2C(=CC(=O)N(C2=N1)C)OC3=C(C=C(C=C3)F)F)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)(CNC1=NC=C2C(=CC(=O)N(C2=N1)C)OC3=C(C=C(C=C3)F)F)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
87.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
376.134697
27
0
0
0
0
0
0
0
1
5