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8.3244
6.1024
6.1024
4.8671
4.8671
11.8114
3.135
1.403
8.3591
8.3475
9.2652
3.135
2.269
2.269
1.403
4.001
4.001
0.5369
4.8671
5.7331
5.7331
6.5991
7.4651
7.4651
6.5991
8.3591
9.2077
9.2652
4.8671
10.0795
9.1961
10.9396
10.0563
10.9281
12.6716
3.7456
3.3471
1.8705
2.6675
0.7924
1.1909
2.6675
1.8705
4.6116
4.2131
3.3905
3.789
0.8469
0
0.2269
5.4776
5.0791
6.5991
6.5991
7.807
9.8009
4.2471
4.8671
5.4871
10.0866
10.0492
11.4614
12.3554
13.2049
12.9878
7.1024
7.1024
0.64
12.7229
15.2374
5.6744
3.6744
2.5998
8.6744
9.6744
5.7091
2.6398
4.1536
9.6744
8.1744
10.1744
8.6744
8.1744
7.1744
10.1744
6.6744
5.1744
4.1744
5.6744
4.1744
5.1744
3.6744
3.6398
2.1299
5.1953
2.6745
2.6198
1.1299
2.1098
0.62
1.1099
2.0898
9.5668
10.2571
7.6995
7.6995
8.7821
8.0918
10.6494
10.6494
8.0668
8.7571
7.2821
6.5918
10.7114
10.4844
9.6375
6.5668
7.2571
6.2944
3.0544
2.3361
5.5073
2.6745
2.0544
2.6745
3.2398
0
0.7937
1.5565
1.7736
2.6231
12.7229
15.2374
8
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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
582
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
3
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
00000371F07BB0000600000000000000000000000000000000003C7881000000000000B1F400001E02100000000C0EE19E2637F6F7C81400A003266364008288293127A009D8203EEE988D6EE2C5FBDBD63C2AEED01BCAE827B0D0130E206001020002401040C0020400048020000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-chloro-5-methoxy-phenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine;dihydrochloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-[3-(4-methyl-1-piperazinyl)propoxy]-4-quinazolinamine;dihydrochloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine;dihydrochloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-chloranyl-5-methoxy-phenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine;dihydrochloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2-chloro-5-methoxy-phenyl)-[6-methoxy-7-[3-(4-methylpiperazino)propoxy]quinazolin-4-yl]amine;dihydrochloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C24H30ClN5O3.2ClH/c1-29-8-10-30(11-9-29)7-4-12-33-23-15-20-18(14-22(23)32-3)24(27-16-26-20)28-21-13-17(31-2)5-6-19(21)25;;/h5-6,13-16H,4,7-12H2,1-3H3,(H,26,27,28);2*1H
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
CDTWWWYZLKJYFA-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
543.157073
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C24H32Cl3N5O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
544.90158
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=CC(=C4)OC)Cl)OC.Cl.Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=CC(=C4)OC)Cl)OC.Cl.Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
72
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
543.157073
35
0
0
0
0
0
0
0
3
3