68509908
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3.403
5.135
10.3972
10.3972
5.135
2.5369
6.8671
6.001
6.8671
3.403
3.403
4.269
5.135
4.269
6.001
2.5369
7.7331
6.8671
7.7331
8.627
8.627
9.5331
9.5331
6.001
5.135
6.001
4.269
5.135
10.3933
11.2651
4.269
3.403
4.6675
3.8705
2.7924
3.1909
5.7456
5.3471
3.8705
4.6675
2
3.1569
2.5369
1.9169
8.6199
8.6199
7.404
6.538
3.732
5.135
11.0133
10.3909
9.7733
11.5731
11.8033
10.9572
-3.75
-0.75
1.2741
-0.7742
1.25
2.75
1.25
-0.25
-1.75
2.25
1.25
2.75
2.25
0.75
0.75
3.75
0.75
-0.75
-0.25
1.2847
-0.7847
0.7708
-0.2708
-2.25
-1.75
-3.25
-2.25
-3.75
2.2741
-0.2775
-3.25
2.87
3.225
3.225
1.3577
0.6674
2.1423
2.8326
0.2751
0.2751
2.44
3.75
4.37
3.75
1.9046
-1.4046
-2.06
-3.56
-1.94
-4.37
2.2765
2.8941
2.2718
-0.8156
0.0304
0.2606
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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
570
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB1000400000000000000000000000000000000003C7881000000000000B1F400001F02100000000C2EC19E2E33F6F7C81400A003266264008288292127A00998A03EEE988D2EE2C5FBDB84342A6ED01BCAE827B0D0130E20404102000240004080820400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(4-chloro-2-fluoro-phenyl)-6,7-dimethoxy-2-[4-(methylamino)-1-piperidyl]quinazolin-4-amine
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(4-chloro-2-fluorophenyl)-6,7-dimethoxy-2-[4-(methylamino)-1-piperidinyl]-4-quinazolinamine
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(4-chloro-2-fluorophenyl)-6,7-dimethoxy-2-[4-(methylamino)piperidin-1-yl]quinazolin-4-amine
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(4-chloranyl-2-fluoranyl-phenyl)-6,7-dimethoxy-2-[4-(methylamino)piperidin-1-yl]quinazolin-4-amine
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[1-[4-(4-chloro-2-fluoro-anilino)-6,7-dimethoxy-quinazolin-2-yl]-4-piperidyl]-methyl-amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C22H25ClFN5O2/c1-25-14-6-8-29(9-7-14)22-27-18-12-20(31-3)19(30-2)11-15(18)21(28-22)26-17-5-4-13(23)10-16(17)24/h4-5,10-12,14,25H,6-9H2,1-3H3,(H,26,27,28)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
UGAUKGKPTQOPGD-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
445.168081
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C22H25ClFN5O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
445.917603
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CNC1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=C(C=C(C=C4)Cl)F)OC)OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CNC1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=C(C=C(C=C4)Cl)F)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
71.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
445.168081
31
0
0
0
0
0
0
0
1
3