N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

C₂₂H₁₈F₅N₇O₂S — CID 156677393

About N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 156677393) has the molecular formula C₂₂H₁₈F₅N₇O₂S and a molecular weight of 539.49 g/mol. Its IUPAC name is N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
• PubChem CID: 156677393
• Molecular Formula: C₂₂H₁₈F₅N₇O₂S
• Molecular Weight: 539.49 g/mol
• Exact Mass: 539.12
• IUPAC Name: N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
• SMILES: Nc1cc(C(F)(F)F)c(-c2nc(N)c3nc(-c4cccc(NS(=O)(=O)CCCF)c4F)ccc3n2)cn1
• InChI: InChI=1S/C22H18F5N7O2S/c23-7-2-8-37(35,36)34-15-4-1-3-11(18(15)24)14-5-6-16-19(31-14)20(29)33-21(32-16)12-10-30-17(28)9-13(12)22(25,26)27/h1,3-6,9-10,34H,2,7-8H2,(H2,28,30)(H2,29,32,33)
• InChIKey: DYFHSOALCZYVCE-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 149.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.49
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

The IUPAC name of N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (CID 156677393) is N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

What is the SMILES notation for N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

The canonical SMILES for N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is Nc1cc(C(F)(F)F)c(-c2nc(N)c3nc(-c4cccc(NS(=O)(=O)CCCF)c4F)ccc3n2)cn1.

What is the InChIKey of N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

The InChIKey is DYFHSOALCZYVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N7O2S/c23-7-2-8-37(35,36)34-15-4-1-3-11(18(15)24)14-5-6-16-19(31-14)20(29)33-21(32-16)12-10-30-17(28)9-13(12)22(25,26)27/h1,3-6,9-10,34H,2,7-8H2,(H2,28,30)(H2,29,32,33).

What are the key properties of N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 539.49 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 156677393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156677393 — identifiers, structure, computed properties (public domain)

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