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

C31H36N6O2 — CID 58072921

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone (PubChem CID 58072921) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(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-methoxyphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone
• PubChem CID: 58072921
• Molecular Formula: C31H36N6O2
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.29
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)CC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C31H36N6O2/c1-4-26-24(8-5-22-6-10-28(32)33-20-22)29(35-21-34-26)23-7-9-25(27(19-23)39-3)30(38)37-17-13-31(14-18-37)11-15-36(2)16-12-31/h6-7,9-10,19-21H,4,11-18H2,1-3H3,(H2,32,33)
• InChIKey: SMGXAKULWUBAKP-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 97.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl]-(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-methoxyphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone (CID 58072921) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(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-methoxyphenyl]-(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-methoxyphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)CC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1.

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

The InChIKey is SMGXAKULWUBAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2/c1-4-26-24(8-5-22-6-10-28(32)33-20-22)29(35-21-34-26)23-7-9-25(27(19-23)39-3)30(38)37-17-13-31(14-18-37)11-15-36(2)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-methoxyphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone?

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone has a molecular weight of 524.67 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxyphenyl]-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methanone is sourced from PubChem (CID 58072921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).