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

C₂₄H₂₅F₂N₇O₃S — CID 156677399

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

N-[3-[4-amino-2-[6-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 156677399) has the molecular formula C₂₄H₂₅F₂N₇O₃S and a molecular weight of 529.57 g/mol. Its IUPAC name is N-[3-[4-amino-2-[6-(3-hydroxypropylamino)-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-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
• PubChem CID: 156677399
• Molecular Formula: C₂₄H₂₅F₂N₇O₃S
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.17
• IUPAC Name: N-[3-[4-amino-2-[6-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
• SMILES: Nc1nc(-c2ccc(NCCCO)nc2)nc2ccc(-c3cccc(NS(=O)(=O)CCCF)c3F)nc12
• InChI: InChI=1S/C24H25F2N7O3S/c25-10-2-13-37(35,36)33-18-5-1-4-16(21(18)26)17-7-8-19-22(30-17)23(27)32-24(31-19)15-6-9-20(29-14-15)28-11-3-12-34/h1,4-9,14,33-34H,2-3,10-13H2,(H,28,29)(H2,27,31,32)
• InChIKey: UKZKQELLBOSYAQ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 156.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-2-[6-(3-hydroxypropylamino)-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-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (CID 156677399) is N-[3-[4-amino-2-[6-(3-hydroxypropylamino)-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-(3-hydroxypropylamino)-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-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is Nc1nc(-c2ccc(NCCCO)nc2)nc2ccc(-c3cccc(NS(=O)(=O)CCCF)c3F)nc12.

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

The InChIKey is UKZKQELLBOSYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O3S/c25-10-2-13-37(35,36)33-18-5-1-4-16(21(18)26)17-7-8-19-22(30-17)23(27)32-24(31-19)15-6-9-20(29-14-15)28-11-3-12-34/h1,4-9,14,33-34H,2-3,10-13H2,(H,28,29)(H2,27,31,32).

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

N-[3-[4-amino-2-[6-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 529.57 g/mol, XLogP of 3.37, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-2-[6-(3-hydroxypropylamino)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 156677399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156677399 — identifiers, structure, computed properties (public domain)

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