4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzonitrile

C32H29N7O3 — CID 57384481

About 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzonitrile

4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzonitrile (PubChem CID 57384481) has the molecular formula C32H29N7O3 and a molecular weight of 559.63 g/mol. Its IUPAC name is 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzonitrile
• PubChem CID: 57384481
• Molecular Formula: C32H29N7O3
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.23
• IUPAC Name: 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzonitrile
• SMILES: COc1cc(N2C(=O)N(c3ccc(-c4ccc(C#N)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
• InChI: InChI=1S/C32H29N7O3/c1-22-4-3-15-34-27(22)20-37-16-13-32(14-17-37)30(40)38(31(41)39(32)28-18-29(42-2)36-21-35-28)26-11-9-25(10-12-26)24-7-5-23(19-33)6-8-24/h3-12,15,18,21H,13-14,16-17,20H2,1-2H3
• InChIKey: CMMVRTXWYOGXHR-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 115.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzonitrile?

The IUPAC name of 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzonitrile (CID 57384481) is 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzonitrile.

What is the SMILES notation for 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzonitrile?

The canonical SMILES for 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzonitrile is COc1cc(N2C(=O)N(c3ccc(-c4ccc(C#N)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1.

What is the InChIKey of 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzonitrile?

The InChIKey is CMMVRTXWYOGXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O3/c1-22-4-3-15-34-27(22)20-37-16-13-32(14-17-37)30(40)38(31(41)39(32)28-18-29(42-2)36-21-35-28)26-11-9-25(10-12-26)24-7-5-23(19-33)6-8-24/h3-12,15,18,21H,13-14,16-17,20H2,1-2H3.

What are the key properties of 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzonitrile?

4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzonitrile has a molecular weight of 559.63 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzonitrile is sourced from PubChem (CID 57384481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).