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

C30H37N9O3 — CID 139468028

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

2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139468028) has the molecular formula C30H37N9O3 and a molecular weight of 571.69 g/mol. Its IUPAC name is 2-[(6-pyrazol-1-ylpyrimidin-4-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-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 139468028
• Molecular Formula: C30H37N9O3
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.30
• IUPAC Name: 2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• SMILES: O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccccn1)Nc1cc(-n2cccn2)ncn1
• InChI: InChI=1S/C30H37N9O3/c40-30(41)25(37-26-21-27(34-22-33-26)39-17-6-15-35-39)12-18-38(19-20-42-28-9-1-3-13-31-28)16-4-2-8-24-11-10-23-7-5-14-32-29(23)36-24/h1,3,6,9-11,13,15,17,21-22,25H,2,4-5,7-8,12,14,16,18-20H2,(H,32,36)(H,40,41)(H,33,34,37)
• InChIKey: HIISYKXYZSQFPA-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 143.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	3.47
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-[(6-pyrazol-1-ylpyrimidin-4-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-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139468028) is 2-[(6-pyrazol-1-ylpyrimidin-4-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-[(6-pyrazol-1-ylpyrimidin-4-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-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]-4-[2-pyridin-2-yloxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccccn1)Nc1cc(-n2cccn2)ncn1.

What is the InChIKey of 2-[(6-pyrazol-1-ylpyrimidin-4-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 HIISYKXYZSQFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O3/c40-30(41)25(37-26-21-27(34-22-33-26)39-17-6-15-35-39)12-18-38(19-20-42-28-9-1-3-13-31-28)16-4-2-8-24-11-10-23-7-5-14-32-29(23)36-24/h1,3,6,9-11,13,15,17,21-22,25H,2,4-5,7-8,12,14,16,18-20H2,(H,32,36)(H,40,41)(H,33,34,37).

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

2-[(6-pyrazol-1-ylpyrimidin-4-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 571.69 g/mol, XLogP of 3.47, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-pyrazol-1-ylpyrimidin-4-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 139468028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).