4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-2-ylamino)butanoic acid

C23H32N6O2 — CID 139464199

About 4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-2-ylamino)butanoic acid

4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-2-ylamino)butanoic acid (PubChem CID 139464199) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-2-ylamino)butanoic acid.

Molecular Properties

• Compound Name: 4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-2-ylamino)butanoic acid
• PubChem CID: 139464199
• Molecular Formula: C23H32N6O2
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.26
• IUPAC Name: 4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-2-ylamino)butanoic acid
• SMILES: O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)C1CC1)Nc1ncccn1
• InChI: InChI=1S/C23H32N6O2/c30-22(31)20(28-23-25-13-4-14-26-23)11-16-29(19-9-10-19)15-2-1-6-18-8-7-17-5-3-12-24-21(17)27-18/h4,7-8,13-14,19-20H,1-3,5-6,9-12,15-16H2,(H,24,27)(H,30,31)(H,25,26,28)
• InChIKey: WFYRRFITIJLDCP-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 103.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-2-ylamino)butanoic acid?

The IUPAC name of 4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-2-ylamino)butanoic acid (CID 139464199) is 4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-2-ylamino)butanoic acid.

What is the SMILES notation for 4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-2-ylamino)butanoic acid?

The canonical SMILES for 4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-2-ylamino)butanoic acid is O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)C1CC1)Nc1ncccn1.

What is the InChIKey of 4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-2-ylamino)butanoic acid?

The InChIKey is WFYRRFITIJLDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c30-22(31)20(28-23-25-13-4-14-26-23)11-16-29(19-9-10-19)15-2-1-6-18-8-7-17-5-3-12-24-21(17)27-18/h4,7-8,13-14,19-20H,1-3,5-6,9-12,15-16H2,(H,24,27)(H,30,31)(H,25,26,28).

What are the key properties of 4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-2-ylamino)butanoic acid?

4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-2-ylamino)butanoic acid has a molecular weight of 424.55 g/mol, XLogP of 2.97, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-2-ylamino)butanoic acid is sourced from PubChem (CID 139464199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).