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

C32H22F3N9O2S — CID 166081665

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

N-[3-[[6-[4-(4-amino-3-pyridinyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide (PubChem CID 166081665) has the molecular formula C32H22F3N9O2S and a molecular weight of 653.65 g/mol. Its IUPAC name is N-[3-[[6-[4-(4-amino-3-pyridinyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[6-[4-(4-amino-3-pyridinyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide
• PubChem CID: 166081665
• Molecular Formula: C32H22F3N9O2S
• Molecular Weight: 653.65 g/mol
• Exact Mass: 653.16
• IUPAC Name: N-[3-[[6-[4-(4-amino-3-pyridinyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide
• SMILES: Cc1c(F)cccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-n4cnc5c(-c6cnccc6N)cccc54)nc23)c1F
• InChI: InChI=1S/C32H22F3N9O2S/c1-17-20(33)5-3-7-26(17)47(45,46)43-23-9-8-21(34)30(28(23)35)42-32-31-24(38-15-39-32)10-11-27(41-31)44-16-40-29-18(4-2-6-25(29)44)19-14-37-13-12-22(19)36/h2-16,43H,1H3,(H2,36,37)(H,38,39,42)
• InChIKey: ZADJCWHBOZCTEA-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 153.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.65
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[4-(4-amino-3-pyridinyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide?

The IUPAC name of N-[3-[[6-[4-(4-amino-3-pyridinyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide (CID 166081665) is N-[3-[[6-[4-(4-amino-3-pyridinyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide.

What is the SMILES notation for N-[3-[[6-[4-(4-amino-3-pyridinyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide?

The canonical SMILES for N-[3-[[6-[4-(4-amino-3-pyridinyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide is Cc1c(F)cccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-n4cnc5c(-c6cnccc6N)cccc54)nc23)c1F.

What is the InChIKey of N-[3-[[6-[4-(4-amino-3-pyridinyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide?

The InChIKey is ZADJCWHBOZCTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F3N9O2S/c1-17-20(33)5-3-7-26(17)47(45,46)43-23-9-8-21(34)30(28(23)35)42-32-31-24(38-15-39-32)10-11-27(41-31)44-16-40-29-18(4-2-6-25(29)44)19-14-37-13-12-22(19)36/h2-16,43H,1H3,(H2,36,37)(H,38,39,42).

What are the key properties of N-[3-[[6-[4-(4-amino-3-pyridinyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide?

N-[3-[[6-[4-(4-amino-3-pyridinyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide has a molecular weight of 653.65 g/mol, XLogP of 6.28, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-[4-(4-amino-3-pyridinyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 166081665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).