5-chloro-N-[3-[8-cyclobutyl-2-[[(1R,3S)-3-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide

C32H35ClF2N6O3S — CID 169156234

IUPAC5-chloro-N-[3-[8-cyclobutyl-2-[[(1R,3S)-3-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2cc(C3CCC3)c3nc(N[C@@H]4CCC[C@H](N(C)C)C4)ncc3c2)c1F
InChIInChI=1S/C32H35ClF2N6O3S/c1-41(2)23-9-5-8-22(15-23)38-32-37-16-20-12-19(13-24(30(20)39-32)18-6-4-7-18)28-25(34)10-11-26(29(28)35)40-45(42,43)27-14-21(33)17-36-31(27)44-3/h10-14,16-18,22-23,40H,4-9,15H2,1-3H3,(H,37,38,39)/t22-,23+/m1/s1
InChIKeyFPOKBWIYNZZDNF-PKTZIBPZSA-N
MW657.19 g/mol
LogP6.99
Rot. Bonds9

About 5-chloro-N-[3-[8-cyclobutyl-2-[[(1R,3S)-3-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide

5-chloro-N-[3-[8-cyclobutyl-2-[[(1R,3S)-3-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 169156234) has the molecular formula C32H35ClF2N6O3S and a molecular weight of 657.19 g/mol. Its IUPAC name is 5-chloro-N-[3-[8-cyclobutyl-2-[[(1R,3S)-3-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3-[8-cyclobutyl-2-[[(1R,3S)-3-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide
PubChem CID169156234
Molecular FormulaC32H35ClF2N6O3S
Molecular Weight657.19 g/mol
Exact Mass656.21
IUPAC Name5-chloro-N-[3-[8-cyclobutyl-2-[[(1R,3S)-3-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2cc(C3CCC3)c3nc(N[C@@H]4CCC[C@H](N(C)C)C4)ncc3c2)c1F
InChIInChI=1S/C32H35ClF2N6O3S/c1-41(2)23-9-5-8-22(15-23)38-32-37-16-20-12-19(13-24(30(20)39-32)18-6-4-7-18)28-25(34)10-11-26(29(28)35)40-45(42,43)27-14-21(33)17-36-31(27)44-3/h10-14,16-18,22-23,40H,4-9,15H2,1-3H3,(H,37,38,39)/t22-,23+/m1/s1
InChIKeyFPOKBWIYNZZDNF-PKTZIBPZSA-N
XLogP6.99
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.19
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-chloro-N-[3-[8-cyclobutyl-2-[[(1R,3S)-3-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide with MolForge

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Related Compounds

trans-(1R,3R)-3-[[6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-8-ethylquinazolin-2-yl]amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
CID 176863744
3-[[6-[2-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-3,5-difluoro-4-pyridinyl]quinazolin-2-yl]amino]-N-methylcyclopentane-1-carboxamide
CID 175957720
5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 156832891
5-chloro-N-[3-[2-(cyclobutylamino)-7-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-methoxypyridine-3-sulfonamide
CID 164934675
N-[3-(3-amino-1H-indazol-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 156833302
N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 164934668
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-cyclohexylquinazolin-2-amine
CID 169156170
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide
CID 176863733
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-N-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]quinazolin-2-amine
CID 169156237
5-chloro-N-[2,4-difluoro-3-[1-(1H-pyrazol-5-yl)imidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 164593757
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-7-fluoro-2H-indazole-3-carboxamide
CID 167250860
5-chloro-N-[2-fluoro-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 163369135

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[8-cyclobutyl-2-[[(1R,3S)-3-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[3-[8-cyclobutyl-2-[[(1R,3S)-3-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide (CID 169156234) is 5-chloro-N-[3-[8-cyclobutyl-2-[[(1R,3S)-3-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3-[8-cyclobutyl-2-[[(1R,3S)-3-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[3-[8-cyclobutyl-2-[[(1R,3S)-3-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2cc(C3CCC3)c3nc(N[C@@H]4CCC[C@H](N(C)C)C4)ncc3c2)c1F.
What is the InChIKey of 5-chloro-N-[3-[8-cyclobutyl-2-[[(1R,3S)-3-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is FPOKBWIYNZZDNF-PKTZIBPZSA-N. The full InChI is InChI=1S/C32H35ClF2N6O3S/c1-41(2)23-9-5-8-22(15-23)38-32-37-16-20-12-19(13-24(30(20)39-32)18-6-4-7-18)28-25(34)10-11-26(29(28)35)40-45(42,43)27-14-21(33)17-36-31(27)44-3/h10-14,16-18,22-23,40H,4-9,15H2,1-3H3,(H,37,38,39)/t22-,23+/m1/s1.
What are the key properties of 5-chloro-N-[3-[8-cyclobutyl-2-[[(1R,3S)-3-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide?
5-chloro-N-[3-[8-cyclobutyl-2-[[(1R,3S)-3-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 657.19 g/mol, XLogP of 6.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[8-cyclobutyl-2-[[(1R,3S)-3-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 169156234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).