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

C26H35N7O3 — CID 169428843

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

(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[4,3-d]pyrimidin-4-ylamino)butanoic acid (PubChem CID 169428843) has the molecular formula C26H35N7O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[4,3-d]pyrimidin-4-ylamino)butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[4,3-d]pyrimidin-4-ylamino)butanoic acid
• PubChem CID: 169428843
• Molecular Formula: C26H35N7O3
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.28
• IUPAC Name: (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[4,3-d]pyrimidin-4-ylamino)butanoic acid
• SMILES: COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2ccncc12)C(=O)O
• InChI: InChI=1S/C26H35N7O3/c1-36-16-15-33(13-3-2-6-20-8-7-19-5-4-11-28-24(19)31-20)14-10-23(26(34)35)32-25-21-17-27-12-9-22(21)29-18-30-25/h7-9,12,17-18,23H,2-6,10-11,13-16H2,1H3,(H,28,31)(H,34,35)(H,29,30,32)/t23-/m0/s1
• InChIKey: KJDKWXHNGYDLGX-QHCPKHFHSA-N
• XLogP: 3.00
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	3.00
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 (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[4,3-d]pyrimidin-4-ylamino)butanoic acid?

The IUPAC name of (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[4,3-d]pyrimidin-4-ylamino)butanoic acid (CID 169428843) is (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[4,3-d]pyrimidin-4-ylamino)butanoic acid.

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

The canonical SMILES for (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[4,3-d]pyrimidin-4-ylamino)butanoic acid is COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2ccncc12)C(=O)O.

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

The InChIKey is KJDKWXHNGYDLGX-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H35N7O3/c1-36-16-15-33(13-3-2-6-20-8-7-19-5-4-11-28-24(19)31-20)14-10-23(26(34)35)32-25-21-17-27-12-9-22(21)29-18-30-25/h7-9,12,17-18,23H,2-6,10-11,13-16H2,1H3,(H,28,31)(H,34,35)(H,29,30,32)/t23-/m0/s1.

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

(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[4,3-d]pyrimidin-4-ylamino)butanoic acid has a molecular weight of 493.61 g/mol, XLogP of 3.00, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[4,3-d]pyrimidin-4-ylamino)butanoic acid is sourced from PubChem (CID 169428843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).