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

C24H34N8O3 — CID 139463993

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

4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid (PubChem CID 139463993) has the molecular formula C24H34N8O3 and a molecular weight of 482.59 g/mol. Its IUPAC name is 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid.

Molecular Properties

• Compound Name: 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid
• PubChem CID: 139463993
• Molecular Formula: C24H34N8O3
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.28
• IUPAC Name: 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid
• SMILES: COCCN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ncnc2[nH]ncc12)C(=O)O
• InChI: InChI=1S/C24H34N8O3/c1-35-14-13-32(11-3-2-6-18-8-7-17-5-4-10-25-21(17)29-18)12-9-20(24(33)34)30-22-19-15-28-31-23(19)27-16-26-22/h7-8,15-16,20H,2-6,9-14H2,1H3,(H,25,29)(H,33,34)(H2,26,27,28,30,31)
• InChIKey: GNDJRJSUSYXHDR-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 141.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
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-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid?

The IUPAC name of 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid (CID 139463993) is 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid.

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

The canonical SMILES for 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid is COCCN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ncnc2[nH]ncc12)C(=O)O.

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

The InChIKey is GNDJRJSUSYXHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N8O3/c1-35-14-13-32(11-3-2-6-18-8-7-17-5-4-10-25-21(17)29-18)12-9-20(24(33)34)30-22-19-15-28-31-23(19)27-16-26-22/h7-8,15-16,20H,2-6,9-14H2,1H3,(H,25,29)(H,33,34)(H2,26,27,28,30,31).

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

4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid has a molecular weight of 482.59 g/mol, XLogP of 2.33, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid is sourced from PubChem (CID 139463993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).