5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide

C23H20ClF2N5O4S — CID 156832891

IUPAC5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3nc(N[C@@H](C)CO)ncc3c2)c1F
InChIInChI=1S/C23H20ClF2N5O4S/c1-12(11-32)29-23-28-9-14-7-13(3-5-17(14)30-23)20-16(25)4-6-18(21(20)26)31-36(33,34)19-8-15(24)10-27-22(19)35-2/h3-10,12,31-32H,11H2,1-2H3,(H,28,29,30)/t12-/m0/s1
InChIKeyBWBDUNZQVMGEOG-LBPRGKRZSA-N
MW535.96 g/mol
LogP4.23
Rot. Bonds8

About 5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide

5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 156832891) has the molecular formula C23H20ClF2N5O4S and a molecular weight of 535.96 g/mol. Its IUPAC name is 5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
PubChem CID156832891
Molecular FormulaC23H20ClF2N5O4S
Molecular Weight535.96 g/mol
Exact Mass535.09
IUPAC Name5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3nc(N[C@@H](C)CO)ncc3c2)c1F
InChIInChI=1S/C23H20ClF2N5O4S/c1-12(11-32)29-23-28-9-14-7-13(3-5-17(14)30-23)20-16(25)4-6-18(21(20)26)31-36(33,34)19-8-15(24)10-27-22(19)35-2/h3-10,12,31-32H,11H2,1-2H3,(H,28,29,30)/t12-/m0/s1
InChIKeyBWBDUNZQVMGEOG-LBPRGKRZSA-N
XLogP4.23
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.96
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[6-[3-[[2,5-dichloro-3-(hydroxymethyl)phenyl]sulfanylamino]-2,6-difluorophenyl]quinazolin-2-yl]amino]propan-1-ol
CID 168723972
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide
CID 176863733
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
N-[6-[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,6-difluorophenyl]quinazolin-2-yl]-2,2-dimethylpropanamide
CID 156833152
N-[6-[3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,6-difluorophenyl]quinazolin-2-yl]-2,2-dimethylpropanamide
CID 156833144
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-2,5-dichlorobenzenesulfonamide
CID 156833222
5-chloro-N-[2,4-difluoro-3-[2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]ethynyl]phenyl]-2-methylpyridine-3-sulfonamide
CID 138675697
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-[3-[8-cyclobutyl-2-[[(1R,3S)-3-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide
CID 169156234
5-chloro-N-[2,4-difluoro-3-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]ethynyl]phenyl]-2-(methylamino)pyridine-3-sulfonamide
CID 138675716

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide (CID 156832891) is 5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3nc(N[C@@H](C)CO)ncc3c2)c1F.
What is the InChIKey of 5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is BWBDUNZQVMGEOG-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H20ClF2N5O4S/c1-12(11-32)29-23-28-9-14-7-13(3-5-17(14)30-23)20-16(25)4-6-18(21(20)26)31-36(33,34)19-8-15(24)10-27-22(19)35-2/h3-10,12,31-32H,11H2,1-2H3,(H,28,29,30)/t12-/m0/s1.
What are the key properties of 5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 535.96 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 156832891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).