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

C28H39N7O3 — CID 139464522

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

4-[(2-methoxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid (PubChem CID 139464522) has the molecular formula C28H39N7O3 and a molecular weight of 521.67 g/mol. Its IUPAC name is 4-[(2-methoxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid.

Molecular Properties

• Compound Name: 4-[(2-methoxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid
• PubChem CID: 139464522
• Molecular Formula: C28H39N7O3
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.31
• IUPAC Name: 4-[(2-methoxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid
• SMILES: COC(C)(C)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ncnc2ncccc12)C(=O)O
• InChI: InChI=1S/C28H39N7O3/c1-28(2,38-3)18-35(16-5-4-9-21-12-11-20-8-6-14-29-24(20)33-21)17-13-23(27(36)37)34-26-22-10-7-15-30-25(22)31-19-32-26/h7,10-12,15,19,23H,4-6,8-9,13-14,16-18H2,1-3H3,(H,29,33)(H,36,37)(H,30,31,32,34)
• InChIKey: HZBNETUSWVPVGZ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
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 4-[(2-methoxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid?

The IUPAC name of 4-[(2-methoxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid (CID 139464522) is 4-[(2-methoxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid.

What is the SMILES notation for 4-[(2-methoxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid?

The canonical SMILES for 4-[(2-methoxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid is COC(C)(C)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ncnc2ncccc12)C(=O)O.

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

The InChIKey is HZBNETUSWVPVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O3/c1-28(2,38-3)18-35(16-5-4-9-21-12-11-20-8-6-14-29-24(20)33-21)17-13-23(27(36)37)34-26-22-10-7-15-30-25(22)31-19-32-26/h7,10-12,15,19,23H,4-6,8-9,13-14,16-18H2,1-3H3,(H,29,33)(H,36,37)(H,30,31,32,34).

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

4-[(2-methoxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid has a molecular weight of 521.67 g/mol, XLogP of 3.78, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-methoxy-2-methylpropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)butanoic acid is sourced from PubChem (CID 139464522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).