N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-3-methylbenzenesulfonamide

C27H18ClF2N7O2S — CID 172879113

IUPACN-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(F)c(Nc3ncnc4ccc(-n5cnc6ccccc65)nc34)c2F)c1Cl
InChIInChI=1S/C27H18ClF2N7O2S/c1-15-5-4-8-21(23(15)28)40(38,39)36-18-10-9-16(29)25(24(18)30)35-27-26-19(31-13-32-27)11-12-22(34-26)37-14-33-17-6-2-3-7-20(17)37/h2-14,36H,1H3,(H,31,32,35)
InChIKeyRSUNPYNMABEEIM-UHFFFAOYSA-N
MW578.00 g/mol
LogP6.15
Rot. Bonds6

About N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-3-methylbenzenesulfonamide

N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-3-methylbenzenesulfonamide (PubChem CID 172879113) has the molecular formula C27H18ClF2N7O2S and a molecular weight of 578.00 g/mol. Its IUPAC name is N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-3-methylbenzenesulfonamide
PubChem CID172879113
Molecular FormulaC27H18ClF2N7O2S
Molecular Weight578.00 g/mol
Exact Mass577.09
IUPAC NameN-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(F)c(Nc3ncnc4ccc(-n5cnc6ccccc65)nc34)c2F)c1Cl
InChIInChI=1S/C27H18ClF2N7O2S/c1-15-5-4-8-21(23(15)28)40(38,39)36-18-10-9-16(29)25(24(18)30)35-27-26-19(31-13-32-27)11-12-22(34-26)37-14-33-17-6-2-3-7-20(17)37/h2-14,36H,1H3,(H,31,32,35)
InChIKeyRSUNPYNMABEEIM-UHFFFAOYSA-N
XLogP6.15
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.00
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-3-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-piperidinyl]benzenesulfonamide
CID 71460978
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
CID 135156190
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 135156454
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 135156501
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
CID 155531768
1-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea
CID 135156317
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 135156382
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,4-difluorobenzenesulfonamide
CID 135156470
N-(1-benzyl-1H-pyrrolo[2,3-b]quinoxalin-2-yl)-4-chlorobenzenesulfonamide
CID 2044030
N-(1-benzyl-1H-benzo[d]imidazol-5-yl)-2-chlorobenzenesulfonamide
CID 44567319
N-(3-benzyl-3H-benzo[d]imidazol-5-yl)-2-chlorobenzenesulfonamide
CID 44567321
2-(Benzimidazol-1-yl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazoline
CID 45136822

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-3-methylbenzenesulfonamide?
The IUPAC name of N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-3-methylbenzenesulfonamide (CID 172879113) is N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2ccc(F)c(Nc3ncnc4ccc(-n5cnc6ccccc65)nc34)c2F)c1Cl.
What is the InChIKey of N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-3-methylbenzenesulfonamide?
The InChIKey is RSUNPYNMABEEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF2N7O2S/c1-15-5-4-8-21(23(15)28)40(38,39)36-18-10-9-16(29)25(24(18)30)35-27-26-19(31-13-32-27)11-12-22(34-26)37-14-33-17-6-2-3-7-20(17)37/h2-14,36H,1H3,(H,31,32,35).
What are the key properties of N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-3-methylbenzenesulfonamide?
N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-3-methylbenzenesulfonamide has a molecular weight of 578.00 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-3-methylbenzenesulfonamide is sourced from PubChem (CID 172879113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).