N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

C21H18ClF2N7O3S — CID 164934668

IUPACN-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCNc1ncc2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)c(NC)nc2n1
InChIInChI=1S/C21H18ClF2N7O3S/c1-25-19-12(6-10-8-28-21(26-2)30-18(10)29-19)16-13(23)4-5-14(17(16)24)31-35(32,33)15-7-11(22)9-27-20(15)34-3/h4-9,31H,1-3H3,(H2,25,26,28,29,30)
InChIKeyBEMXOHYKXHMKOY-UHFFFAOYSA-N
MW521.94 g/mol
LogP3.91
Rot. Bonds7

About N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (PubChem CID 164934668) has the molecular formula C21H18ClF2N7O3S and a molecular weight of 521.94 g/mol. Its IUPAC name is N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
PubChem CID164934668
Molecular FormulaC21H18ClF2N7O3S
Molecular Weight521.94 g/mol
Exact Mass521.08
IUPAC NameN-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCNc1ncc2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)c(NC)nc2n1
InChIInChI=1S/C21H18ClF2N7O3S/c1-25-19-12(6-10-8-28-21(26-2)30-18(10)29-19)16-13(23)4-5-14(17(16)24)31-35(32,33)15-7-11(22)9-27-20(15)34-3/h4-9,31H,1-3H3,(H2,25,26,28,29,30)
InChIKeyBEMXOHYKXHMKOY-UHFFFAOYSA-N
XLogP3.91
TPSA131.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.94
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-chloro-N-[2-fluoro-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 163369135
5-chloro-N-[2,4-difluoro-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 163369387
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-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-5-cyano-2-methoxypyridine-3-sulfonamide
CID 164934642
N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-chloro-5-methoxybenzenesulfonamide
CID 163369516
5-chloro-N-[2,4-difluoro-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 156832891
N-[3-(3-amino-1H-indazol-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 156833302
N-[3-(8-acetyl-2-methoxyimidazo[1,5-a]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 164593971
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-5-methoxy-N-methylimidazo[1,5-a]pyridine-1-carboxamide
CID 164594101
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-7-fluoro-2H-indazole-3-carboxamide
CID 167250860
5-chloro-N-[3,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 163369488
5-chloro-N-[2,4-difluoro-3-[7-fluoro-3-[(2-hydroxyethylamino)methyl]-2H-indazol-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 167251027

Frequently Asked Questions

What is the IUPAC name of N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The IUPAC name of N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (CID 164934668) is N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is CNc1ncc2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)c(NC)nc2n1.
What is the InChIKey of N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The InChIKey is BEMXOHYKXHMKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N7O3S/c1-25-19-12(6-10-8-28-21(26-2)30-18(10)29-19)16-13(23)4-5-14(17(16)24)31-35(32,33)15-7-11(22)9-27-20(15)34-3/h4-9,31H,1-3H3,(H2,25,26,28,29,30).
What are the key properties of N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide has a molecular weight of 521.94 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,7-bis(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 164934668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).