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

C29H30ClF2N5O2S — CID 157094373

IUPAC1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1cc(F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1
InChIInChI=1S/C29H30ClF2N5O2S/c1-17-22(14-24(31)26(34-17)16-40(38,39)27-7-5-4-6-23(27)30)18-12-19-15-33-29(36-28(19)25(32)13-18)35-20-8-10-21(11-9-20)37(2)3/h4-7,12-15,20-21H,8-11,16H2,1-3H3,(H,33,35,36)
InChIKeyYXWINGMZAGDTLG-UHFFFAOYSA-N
MW586.11 g/mol
LogP6.19
Rot. Bonds7

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

1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 157094373) has the molecular formula C29H30ClF2N5O2S and a molecular weight of 586.11 g/mol. Its IUPAC name is 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]-8-fluoroquinazolin-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]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID157094373
Molecular FormulaC29H30ClF2N5O2S
Molecular Weight586.11 g/mol
Exact Mass585.18
IUPAC Name1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1cc(F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1
InChIInChI=1S/C29H30ClF2N5O2S/c1-17-22(14-24(31)26(34-17)16-40(38,39)27-7-5-4-6-23(27)30)18-12-19-15-33-29(36-28(19)25(32)13-18)35-20-8-10-21(11-9-20)37(2)3/h4-7,12-15,20-21H,8-11,16H2,1-3H3,(H,33,35,36)
InChIKeyYXWINGMZAGDTLG-UHFFFAOYSA-N
XLogP6.19
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.11
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]-8-fluoroquinazolin-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
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-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine
CID 118916074
6-[bis(4-chlorophenyl)methyl]-N-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine
CID 118916113
6-[bis(4-chlorophenyl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]quinazolin-4-amine
CID 118916246

Frequently Asked Questions

What is the IUPAC name of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]-8-fluoroquinazolin-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]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 157094373) is 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]-8-fluoroquinazolin-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]-8-fluoroquinazolin-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]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is Cc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1cc(F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1.
What is the InChIKey of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is YXWINGMZAGDTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N5O2S/c1-17-22(14-24(31)26(34-17)16-40(38,39)27-7-5-4-6-23(27)30)18-12-19-15-33-29(36-28(19)25(32)13-18)35-20-8-10-21(11-9-20)37(2)3/h4-7,12-15,20-21H,8-11,16H2,1-3H3,(H,33,35,36).
What are the key properties of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 586.11 g/mol, XLogP of 6.19, 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]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 157094373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).