69146723
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255
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11.5367
5.4641
5.4641
2.866
8.9561
8.9446
9.8622
9.7932
10.6765
4.5981
3.732
4.5981
2.866
3.732
5.4641
2
6.3301
6.3301
7.1962
8.0622
8.0622
7.1962
8.9561
9.8622
5.4641
9.8047
10.6534
10.6418
11.5251
11.502
10.6881
9.77
12.3853
12.3737
11.5598
4.5981
3.3335
4.1306
5.2087
4.8101
2.2554
2.654
4.1306
3.3335
6.0747
5.6762
2.31
1.4631
1.69
7.1962
7.1962
8.4041
10.3979
4.8441
5.4641
6.0841
9.2527
11.4948
10.4828
10.0763
9.4663
9.2296
10.0738
12.9258
12.9071
11.8636
12.1003
11.256
-1.7824
1.7822
-0.2178
4.2822
1.8169
-1.2524
0.2614
-2.7623
-1.2724
3.2822
2.7822
4.2822
3.2822
4.7822
2.7822
4.7822
1.2822
0.2822
1.7822
1.2822
0.2822
-0.2178
-0.2525
1.303
-1.2178
-1.7624
-3.2723
-4.2722
-2.7823
-4.7822
-0.2725
-4.7622
-3.2923
-4.2922
0.2175
2.6622
2.3072
2.3072
4.1745
4.8648
3.3899
2.6996
5.2572
5.2572
2.6745
3.3648
5.3191
5.0922
4.2453
2.4022
-0.8378
-1.5562
1.6151
-1.2178
-1.8378
-1.2178
-3.0661
-5.4022
0.3125
-0.3731
-4.2217
-5.0659
-5.3027
-2.9886
-4.6084
-0.323
0.5212
0.7579
8
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5
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7
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
676
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
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
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB0000400000000000000000000000000000000003C7881000000000000B1F400001E02100000000D0EE19E2637F6F7C81400A003266364008288293127A009D8203EEE988D2EA2C5FBDBC63C2AEEC01BCAE827B0D0130E20400122000240104080024400048020000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(2-chloro-6-methyl-phenyl)-2-ethyl-3-[6-methoxy-7-[(1-methyl-4-piperidyl)methoxy]quinazolin-4-yl]guanidine
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(2-chloro-6-methylphenyl)-2-ethyl-3-[6-methoxy-7-[(1-methyl-4-piperidinyl)methoxy]-4-quinazolinyl]guanidine
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(2-chloro-6-methylphenyl)-2-ethyl-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(2-chloranyl-6-methyl-phenyl)-2-ethyl-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(2-chloro-6-methyl-phenyl)-2-ethyl-3-[6-methoxy-7-[(1-methyl-4-piperidyl)methoxy]quinazolin-4-yl]guanidine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C26H33ClN6O2/c1-5-28-26(31-24-17(2)7-6-8-20(24)27)32-25-19-13-22(34-4)23(14-21(19)29-16-30-25)35-15-18-9-11-33(3)12-10-18/h6-8,13-14,16,18H,5,9-12,15H2,1-4H3,(H2,28,29,30,31,32)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
FGUSQOLBSYUJRP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
496.235352
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C26H33ClN6O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
497.03222
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN=C(NC1=C(C=CC=C1Cl)C)NC2=NC=NC3=CC(=C(C=C32)OC)OCC4CCN(CC4)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN=C(NC1=C(C=CC=C1Cl)C)NC2=NC=NC3=CC(=C(C=C32)OC)OCC4CCN(CC4)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
83.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
496.235352
35
0
0
0
0
0
0
0
1
7