4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid

C32H38FN7O2 — CID 139464040

About 4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid

4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid (PubChem CID 139464040) has the molecular formula C32H38FN7O2 and a molecular weight of 571.70 g/mol. Its IUPAC name is 4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid
• PubChem CID: 139464040
• Molecular Formula: C32H38FN7O2
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.31
• IUPAC Name: 4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid
• SMILES: O=C(O)C(CCN(CCCF)CCCCc1ccc2c(n1)NCCC2)Nc1nc(-c2cccnc2)nc2ccccc12
• InChI: InChI=1S/C32H38FN7O2/c33-16-7-20-40(19-4-3-10-25-14-13-23-8-6-18-35-29(23)36-25)21-15-28(32(41)42)38-31-26-11-1-2-12-27(26)37-30(39-31)24-9-5-17-34-22-24/h1-2,5,9,11-14,17,22,28H,3-4,6-8,10,15-16,18-21H2,(H,35,36)(H,41,42)(H,37,38,39)
• InChIKey: XBPSBMYBGPITPQ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 116.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid?

The IUPAC name of 4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid (CID 139464040) is 4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid.

What is the SMILES notation for 4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid?

The canonical SMILES for 4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid is O=C(O)C(CCN(CCCF)CCCCc1ccc2c(n1)NCCC2)Nc1nc(-c2cccnc2)nc2ccccc12.

What is the InChIKey of 4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid?

The InChIKey is XBPSBMYBGPITPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN7O2/c33-16-7-20-40(19-4-3-10-25-14-13-23-8-6-18-35-29(23)36-25)21-15-28(32(41)42)38-31-26-11-1-2-12-27(26)37-30(39-31)24-9-5-17-34-22-24/h1-2,5,9,11-14,17,22,28H,3-4,6-8,10,15-16,18-21H2,(H,35,36)(H,41,42)(H,37,38,39).

What are the key properties of 4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid?

4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid has a molecular weight of 571.70 g/mol, XLogP of 5.38, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139464040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).