N-[4-[2-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfinamide

C30H31ClFN5OS — CID 166740461

IUPACN-[4-[2-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfinamide
SMILESCCc1cc(-c2ccc(NS(=O)c3ccccc3Cl)c(F)c2)cc2cnc(NC34CCC(N)(CC3)CC4)nc12
InChIInChI=1S/C30H31ClFN5OS/c1-2-19-15-21(20-7-8-25(24(32)17-20)37-39(38)26-6-4-3-5-23(26)31)16-22-18-34-28(35-27(19)22)36-30-12-9-29(33,10-13-30)11-14-30/h3-8,15-18,37H,2,9-14,33H2,1H3,(H,34,35,36)
InChIKeySCPLUFAUTXYOKN-UHFFFAOYSA-N
MW564.13 g/mol
LogP7.00
Rot. Bonds7

About N-[4-[2-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfinamide

N-[4-[2-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfinamide (PubChem CID 166740461) has the molecular formula C30H31ClFN5OS and a molecular weight of 564.13 g/mol. Its IUPAC name is N-[4-[2-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfinamide.

Molecular Properties

Compound NameN-[4-[2-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfinamide
PubChem CID166740461
Molecular FormulaC30H31ClFN5OS
Molecular Weight564.13 g/mol
Exact Mass563.19
IUPAC NameN-[4-[2-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfinamide
SMILESCCc1cc(-c2ccc(NS(=O)c3ccccc3Cl)c(F)c2)cc2cnc(NC34CCC(N)(CC3)CC4)nc12
InChIInChI=1S/C30H31ClFN5OS/c1-2-19-15-21(20-7-8-25(24(32)17-20)37-39(38)26-6-4-3-5-23(26)31)16-22-18-34-28(35-27(19)22)36-30-12-9-29(33,10-13-30)11-14-30/h3-8,15-18,37H,2,9-14,33H2,1H3,(H,34,35,36)
InChIKeySCPLUFAUTXYOKN-UHFFFAOYSA-N
XLogP7.00
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.13
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]quinazolin-2-yl]bicyclo[2.2.2]octane-1,4-diamine
CID 142488921
6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;N-methylmethanamine
CID 142488948
6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;pyrrolidine
CID 142590442
N-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 137351502
2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide
CID 167194621
2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide
CID 138707719
N-[4-[2-[[1-(3-aminopropyl)cyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 142590383
2-chloro-N-[5-(8-ethyl-2,7-difluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfinamide
CID 142590491
N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide
CID 137352592
2,3-dichloro-N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfinamide
CID 143608110
[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid
CID 137351781
N-(2-chlorophenyl)sulfanyl-4-(8-ethyl-2-fluoroquinazolin-6-yl)-2-fluoro-5-methoxyaniline
CID 142488942

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfinamide?
The IUPAC name of N-[4-[2-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfinamide (CID 166740461) is N-[4-[2-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfinamide.
What is the SMILES notation for N-[4-[2-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfinamide?
The canonical SMILES for N-[4-[2-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfinamide is CCc1cc(-c2ccc(NS(=O)c3ccccc3Cl)c(F)c2)cc2cnc(NC34CCC(N)(CC3)CC4)nc12.
What is the InChIKey of N-[4-[2-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfinamide?
The InChIKey is SCPLUFAUTXYOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5OS/c1-2-19-15-21(20-7-8-25(24(32)17-20)37-39(38)26-6-4-3-5-23(26)31)16-22-18-34-28(35-27(19)22)36-30-12-9-29(33,10-13-30)11-14-30/h3-8,15-18,37H,2,9-14,33H2,1H3,(H,34,35,36).
What are the key properties of N-[4-[2-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfinamide?
N-[4-[2-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfinamide has a molecular weight of 564.13 g/mol, XLogP of 7.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfinamide is sourced from PubChem (CID 166740461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).