4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid

C25H33N7O2 — CID 139464395

About 4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid

4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid (PubChem CID 139464395) has the molecular formula C25H33N7O2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid.

Molecular Properties

• Compound Name: 4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
• PubChem CID: 139464395
• Molecular Formula: C25H33N7O2
• Molecular Weight: 463.59 g/mol
• Exact Mass: 463.27
• IUPAC Name: 4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
• SMILES: O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)C1CC1)Nc1ncnc2[nH]ccc12
• InChI: InChI=1S/C25H33N7O2/c33-25(34)21(31-24-20-10-13-27-23(20)28-16-29-24)11-15-32(19-8-9-19)14-2-1-5-18-7-6-17-4-3-12-26-22(17)30-18/h6-7,10,13,16,19,21H,1-5,8-9,11-12,14-15H2,(H,26,30)(H,33,34)(H2,27,28,29,31)
• InChIKey: NXFQCJCCUUBWCN-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 119.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.59
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
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-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid?

The IUPAC name of 4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid (CID 139464395) is 4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-4-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-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid?

The canonical SMILES for 4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid is O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)C1CC1)Nc1ncnc2[nH]ccc12.

What is the InChIKey of 4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid?

The InChIKey is NXFQCJCCUUBWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O2/c33-25(34)21(31-24-20-10-13-27-23(20)28-16-29-24)11-15-32(19-8-9-19)14-2-1-5-18-7-6-17-4-3-12-26-22(17)30-18/h6-7,10,13,16,19,21H,1-5,8-9,11-12,14-15H2,(H,26,30)(H,33,34)(H2,27,28,29,31).

What are the key properties of 4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid?

4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid has a molecular weight of 463.59 g/mol, XLogP of 3.45, 12 rotatable bonds, 4 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-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid is sourced from PubChem (CID 139464395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).