6-amino-N-[3-[[6-(4-aminobenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide

C26H20F2N10O2S — CID 171459556

About 6-amino-N-[3-[[6-(4-aminobenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide

6-amino-N-[3-[[6-(4-aminobenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide (PubChem CID 171459556) has the molecular formula C26H20F2N10O2S and a molecular weight of 574.58 g/mol. Its IUPAC name is 6-amino-N-[3-[[6-(4-aminobenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-amino-N-[3-[[6-(4-aminobenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide
• PubChem CID: 171459556
• Molecular Formula: C26H20F2N10O2S
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.15
• IUPAC Name: 6-amino-N-[3-[[6-(4-aminobenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide
• SMILES: Cc1nc(N)ccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-n4cnc5c(N)cccc54)nc23)c1F
• InChI: InChI=1S/C26H20F2N10O2S/c1-13-19(8-9-20(30)34-13)41(39,40)37-16-6-5-14(27)23(22(16)28)36-26-25-17(31-11-32-26)7-10-21(35-25)38-12-33-24-15(29)3-2-4-18(24)38/h2-12,37H,29H2,1H3,(H2,30,34)(H,31,32,36)
• InChIKey: NFPDWXUZIJKKAY-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 179.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[3-[[6-(4-aminobenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide?

The IUPAC name of 6-amino-N-[3-[[6-(4-aminobenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide (CID 171459556) is 6-amino-N-[3-[[6-(4-aminobenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide.

What is the SMILES notation for 6-amino-N-[3-[[6-(4-aminobenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide?

The canonical SMILES for 6-amino-N-[3-[[6-(4-aminobenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide is Cc1nc(N)ccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-n4cnc5c(N)cccc54)nc23)c1F.

What is the InChIKey of 6-amino-N-[3-[[6-(4-aminobenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide?

The InChIKey is NFPDWXUZIJKKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N10O2S/c1-13-19(8-9-20(30)34-13)41(39,40)37-16-6-5-14(27)23(22(16)28)36-26-25-17(31-11-32-26)7-10-21(35-25)38-12-33-24-15(29)3-2-4-18(24)38/h2-12,37H,29H2,1H3,(H2,30,34)(H,31,32,36).

What are the key properties of 6-amino-N-[3-[[6-(4-aminobenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide?

6-amino-N-[3-[[6-(4-aminobenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide has a molecular weight of 574.58 g/mol, XLogP of 4.05, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[3-[[6-(4-aminobenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide is sourced from PubChem (CID 171459556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).