2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C29H37N9O3 — CID 139463409

About 2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139463409) has the molecular formula C29H37N9O3 and a molecular weight of 559.68 g/mol. Its IUPAC name is 2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 139463409
• Molecular Formula: C29H37N9O3
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.30
• IUPAC Name: 2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• SMILES: Cn1ncc2ncnc(NC(CCN(CCCCc3ccc4c(n3)NCCC4)CCOc3ccccn3)C(=O)O)c21
• InChI: InChI=1S/C29H37N9O3/c1-37-26-24(19-34-37)32-20-33-28(26)36-23(29(39)40)12-16-38(17-18-41-25-9-2-4-13-30-25)15-5-3-8-22-11-10-21-7-6-14-31-27(21)35-22/h2,4,9-11,13,19-20,23H,3,5-8,12,14-18H2,1H3,(H,31,35)(H,39,40)(H,32,33,36)
• InChIKey: VXSXNRRQQLUXNK-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 143.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139463409) is 2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

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

The canonical SMILES for 2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is Cn1ncc2ncnc(NC(CCN(CCCCc3ccc4c(n3)NCCC4)CCOc3ccccn3)C(=O)O)c21.

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

The InChIKey is VXSXNRRQQLUXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O3/c1-37-26-24(19-34-37)32-20-33-28(26)36-23(29(39)40)12-16-38(17-18-41-25-9-2-4-13-30-25)15-5-3-8-22-11-10-21-7-6-14-31-27(21)35-22/h2,4,9-11,13,19-20,23H,3,5-8,12,14-18H2,1H3,(H,31,35)(H,39,40)(H,32,33,36).

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

2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 559.68 g/mol, XLogP of 3.17, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139463409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).