1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine

C32H35ClF3N5O2S — CID 159917689

IUPAC1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine
SMILESCCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CCC(N(C)CC(F)(F)F)CC3)nc12
InChIInChI=1S/C32H35ClF3N5O2S/c1-4-21-15-22(27-14-11-25(38-20(27)2)18-44(42,43)29-8-6-5-7-28(29)33)16-23-17-37-31(40-30(21)23)39-24-9-12-26(13-10-24)41(3)19-32(34,35)36/h5-8,11,14-17,24,26H,4,9-10,12-13,18-19H2,1-3H3,(H,37,39,40)
InChIKeyQDTUNDNGMKUHAK-UHFFFAOYSA-N
MW646.18 g/mol
LogP7.41
Rot. Bonds9

About 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine

1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine (PubChem CID 159917689) has the molecular formula C32H35ClF3N5O2S and a molecular weight of 646.18 g/mol. Its IUPAC name is 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine
PubChem CID159917689
Molecular FormulaC32H35ClF3N5O2S
Molecular Weight646.18 g/mol
Exact Mass645.22
IUPAC Name1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine
SMILESCCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CCC(N(C)CC(F)(F)F)CC3)nc12
InChIInChI=1S/C32H35ClF3N5O2S/c1-4-21-15-22(27-14-11-25(38-20(27)2)18-44(42,43)29-8-6-5-7-28(29)33)16-23-17-37-31(40-30(21)23)39-24-9-12-26(13-10-24)41(3)19-32(34,35)36/h5-8,11,14-17,24,26H,4,9-10,12-13,18-19H2,1-3H3,(H,37,39,40)
InChIKeyQDTUNDNGMKUHAK-UHFFFAOYSA-N
XLogP7.41
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.18
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-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-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 155399414
N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide
CID 164809124
N-{7-[4-(4''-Chloro-biphenyl-2-ylmethyl)piperazin-1-yl]quinazolin-4-yl}-4-((R)-3-dimethylamino-1-phenylsulfanylmethyl-propylamino)-3-trifluoromethanesulfonyl-benzenesulfonamide
CID 51354615
N-(7-{4-[2-(4-Chloro-phenyl)-5,5-dimethyl-cyclohex-1-enylmethyl]-piperazin-1-yl}quinazolin-4-yl)-4-((R)-3-dimethylamino-1-phenylsulfanylmethyl-propylamino)-3-trifluoromethanesulfonyl-benzenesulfonamide
CID 51354904
6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazolin-4-amine
CID 118916044
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

Frequently Asked Questions

What is the IUPAC name of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine?
The IUPAC name of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine (CID 159917689) is 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine is CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CCC(N(C)CC(F)(F)F)CC3)nc12.
What is the InChIKey of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine?
The InChIKey is QDTUNDNGMKUHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF3N5O2S/c1-4-21-15-22(27-14-11-25(38-20(27)2)18-44(42,43)29-8-6-5-7-28(29)33)16-23-17-37-31(40-30(21)23)39-24-9-12-26(13-10-24)41(3)19-32(34,35)36/h5-8,11,14-17,24,26H,4,9-10,12-13,18-19H2,1-3H3,(H,37,39,40).
What are the key properties of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine?
1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine has a molecular weight of 646.18 g/mol, XLogP of 7.41, 9 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]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 159917689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).