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

C29H31ClFN5O2S — CID 157227519

IUPAC1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1ccc2nc(NC3CCC(N(C)C)CC3)ncc2c1
InChIInChI=1S/C29H31ClFN5O2S/c1-18-23(15-25(31)27(33-18)17-39(37,38)28-7-5-4-6-24(28)30)19-8-13-26-20(14-19)16-32-29(35-26)34-21-9-11-22(12-10-21)36(2)3/h4-8,13-16,21-22H,9-12,17H2,1-3H3,(H,32,34,35)
InChIKeyRLWJRPNDFMTZQY-UHFFFAOYSA-N
MW568.12 g/mol
LogP6.05
Rot. Bonds7

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

1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 157227519) has the molecular formula C29H31ClFN5O2S and a molecular weight of 568.12 g/mol. Its IUPAC name is 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID157227519
Molecular FormulaC29H31ClFN5O2S
Molecular Weight568.12 g/mol
Exact Mass567.19
IUPAC Name1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1ccc2nc(NC3CCC(N(C)C)CC3)ncc2c1
InChIInChI=1S/C29H31ClFN5O2S/c1-18-23(15-25(31)27(33-18)17-39(37,38)28-7-5-4-6-24(28)30)19-8-13-26-20(14-19)16-32-29(35-26)34-21-9-11-22(12-10-21)36(2)3/h4-8,13-16,21-22H,9-12,17H2,1-3H3,(H,32,34,35)
InChIKeyRLWJRPNDFMTZQY-UHFFFAOYSA-N
XLogP6.05
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.12
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-fluorophenyl]-1-phenylmethanesulfonamide
CID 155391406
N-[2,6-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391672
N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391693
N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391700
N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide
CID 155391735
N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide
CID 164809124
N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]pyridin-3-yl]methanesulfonamide
CID 121416213
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
6-fluoro-7-(4-methyl-3-pyridinyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine
CID 164514641
N-(2-chloro-5-quinazolin-6-yl-3-pyridinyl)-4-fluorobenzenesulfonamide
CID 53363435
2-(4-(1-(4-chloro-3-(methylsulfonyl)phenyl)ethylamino)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl)-5-methylbenzonitrile
CID 25061360

Frequently Asked Questions

What is the IUPAC name of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 157227519) is 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]quinazolin-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-2-methyl-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is Cc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1ccc2nc(NC3CCC(N(C)C)CC3)ncc2c1.
What is the InChIKey of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is RLWJRPNDFMTZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O2S/c1-18-23(15-25(31)27(33-18)17-39(37,38)28-7-5-4-6-24(28)30)19-8-13-26-20(14-19)16-32-29(35-26)34-21-9-11-22(12-10-21)36(2)3/h4-8,13-16,21-22H,9-12,17H2,1-3H3,(H,32,34,35).
What are the key properties of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 568.12 g/mol, XLogP of 6.05, 7 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-2-methyl-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 157227519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).