[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone

C31H36N6O — CID 58072557

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone (PubChem CID 58072557) has the molecular formula C31H36N6O and a molecular weight of 508.67 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone
• PubChem CID: 58072557
• Molecular Formula: C31H36N6O
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.30
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C31H36N6O/c1-4-27-26(8-5-23-6-10-28(32)33-20-23)29(35-21-34-27)24-7-9-25(22(2)19-24)30(38)37-17-13-31(14-18-37)11-15-36(3)16-12-31/h6-7,9-10,19-21H,4,11-18H2,1-3H3,(H2,32,33)
• InChIKey: NOBCZSIDCLOQEZ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 88.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone (CID 58072557) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone.

What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone?

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1.

What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone?

The InChIKey is NOBCZSIDCLOQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O/c1-4-27-26(8-5-23-6-10-28(32)33-20-23)29(35-21-34-27)24-7-9-25(22(2)19-24)30(38)37-17-13-31(14-18-37)11-15-36(3)16-12-31/h6-7,9-10,19-21H,4,11-18H2,1-3H3,(H2,32,33).

What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone?

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone has a molecular weight of 508.67 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone is sourced from PubChem (CID 58072557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).