WFLABGJJPMXXOL-XPIKVJKASA-N

C₂₄H₂₉F₃N₆O₂S — CID 162617687

About WFLABGJJPMXXOL-XPIKVJKASA-N

WFLABGJJPMXXOL-XPIKVJKASA-N (PubChem CID 162617687) has the molecular formula C₂₄H₂₉F₃N₆O₂S and a molecular weight of 522.60 g/mol. Its IUPAC name is N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide.

Molecular Properties

• Compound Name: WFLABGJJPMXXOL-XPIKVJKASA-N
• PubChem CID: 162617687
• Molecular Formula: C₂₄H₂₉F₃N₆O₂S
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.20
• IUPAC Name: N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide
• SMILES: Cc1cc(-c2ccc(NS(=O)(=O)CCC(C)(F)F)c(F)c2)nc2cnc(NC3CCC(N)CC3)nc12
• InChI: InChI=1S/C24H29F3N6O2S/c1-14-11-20(15-3-8-19(18(25)12-15)33-36(34,35)10-9-24(2,26)27)31-21-13-29-23(32-22(14)21)30-17-6-4-16(28)5-7-17/h3,8,11-13,16-17,33H,4-7,9-10,28H2,1-2H3,(H,29,30,32)
• InChIKey: WFLABGJJPMXXOL-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 122.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of WFLABGJJPMXXOL-XPIKVJKASA-N?

The IUPAC name of WFLABGJJPMXXOL-XPIKVJKASA-N (CID 162617687) is N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide.

What is the SMILES notation for WFLABGJJPMXXOL-XPIKVJKASA-N?

The canonical SMILES for WFLABGJJPMXXOL-XPIKVJKASA-N is Cc1cc(-c2ccc(NS(=O)(=O)CCC(C)(F)F)c(F)c2)nc2cnc(NC3CCC(N)CC3)nc12.

What is the InChIKey of WFLABGJJPMXXOL-XPIKVJKASA-N?

The InChIKey is WFLABGJJPMXXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O2S/c1-14-11-20(15-3-8-19(18(25)12-15)33-36(34,35)10-9-24(2,26)27)31-21-13-29-23(32-22(14)21)30-17-6-4-16(28)5-7-17/h3,8,11-13,16-17,33H,4-7,9-10,28H2,1-2H3,(H,29,30,32).

What are the key properties of WFLABGJJPMXXOL-XPIKVJKASA-N?

WFLABGJJPMXXOL-XPIKVJKASA-N has a molecular weight of 522.60 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for WFLABGJJPMXXOL-XPIKVJKASA-N is sourced from PubChem (CID 162617687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162617687 — identifiers, structure, computed properties (public domain)

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