1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

C30H33ClFN5O2S — CID 157348506

IUPAC1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCCc1cc(-c2cnc(CS(=O)(=O)c3ccccc3Cl)c(F)c2)cc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C30H33ClFN5O2S/c1-4-19-13-20(14-22-17-34-30(36-29(19)22)35-23-9-11-24(12-10-23)37(2)3)21-15-26(32)27(33-16-21)18-40(38,39)28-8-6-5-7-25(28)31/h5-8,13-17,23-24H,4,9-12,18H2,1-3H3,(H,34,35,36)
InChIKeyBHGHFPCYCAIREM-UHFFFAOYSA-N
MW582.15 g/mol
LogP6.31
Rot. Bonds8

About 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 157348506) has the molecular formula C30H33ClFN5O2S and a molecular weight of 582.15 g/mol. Its IUPAC name is 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID157348506
Molecular FormulaC30H33ClFN5O2S
Molecular Weight582.15 g/mol
Exact Mass581.20
IUPAC Name1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCCc1cc(-c2cnc(CS(=O)(=O)c3ccccc3Cl)c(F)c2)cc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C30H33ClFN5O2S/c1-4-19-13-20(14-22-17-34-30(36-29(19)22)35-23-9-11-24(12-10-23)37(2)3)21-15-26(32)27(33-16-21)18-40(38,39)28-8-6-5-7-25(28)31/h5-8,13-17,23-24H,4,9-12,18H2,1-3H3,(H,34,35,36)
InChIKeyBHGHFPCYCAIREM-UHFFFAOYSA-N
XLogP6.31
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.15
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine with MolForge

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Related Compounds

N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide
CID 164809124
3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-methylsulfonyl-3-pyridinyl)quinolin-4-amine
CID 126530480
3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine
CID 126531397
N-(2-chloro-5-quinazolin-6-yl-3-pyridinyl)-4-fluorobenzenesulfonamide
CID 53363435
6-[bis(4-chlorophenyl)methyl]-N-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine
CID 118916113
6-[bis(4-chlorophenyl)methyl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine
CID 118916254
N-(2-chloro-5-(4-((1S-(4-fluorophenyl)ethyl)amino)quinazolin-6-yl)pyridin-3-yl)methanesulfonamide
CID 164556421
N-(2-chloro-5-(4-((1R-(4-fluorophenyl)ethyl)amino)quinazolin-6-yl)pyridin-3-yl)methanesulfonamide
CID 164809106
N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide
CID 121427548
6-[bis(4-chlorophenyl)methyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]quinazolin-4-amine
CID 118916082
6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)quinazolin-4-amine
CID 118916155
6-[bis(4-chlorophenyl)methyl]-N-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-amine
CID 118916178

Frequently Asked Questions

What is the IUPAC name of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 157348506) is 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is CCc1cc(-c2cnc(CS(=O)(=O)c3ccccc3Cl)c(F)c2)cc2cnc(NC3CCC(N(C)C)CC3)nc12.
What is the InChIKey of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is BHGHFPCYCAIREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN5O2S/c1-4-19-13-20(14-22-17-34-30(36-29(19)22)35-23-9-11-24(12-10-23)37(2)3)21-15-26(32)27(33-16-21)18-40(38,39)28-8-6-5-7-25(28)31/h5-8,13-17,23-24H,4,9-12,18H2,1-3H3,(H,34,35,36).
What are the key properties of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 582.15 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 157348506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).