1-[4-[2-[[1-[1-(cyanomethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile

C26H27N9O — CID 150342470

About 1-[4-[2-[[1-[1-(cyanomethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile

1-[4-[2-[[1-[1-(cyanomethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile (PubChem CID 150342470) has the molecular formula C26H27N9O and a molecular weight of 481.56 g/mol. Its IUPAC name is 1-[4-[2-[[1-[1-(cyanomethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[2-[[1-[1-(cyanomethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile
• PubChem CID: 150342470
• Molecular Formula: C26H27N9O
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.23
• IUPAC Name: 1-[4-[2-[[1-[1-(cyanomethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile
• SMILES: Cc1cnc(Nc2cnn(C3CCN(CC#N)CC3)c2)nc1-c1ccc(C(=O)N2CC(C#N)C2)cc1
• InChI: InChI=1S/C26H27N9O/c1-18-13-29-26(31-22-14-30-35(17-22)23-6-9-33(10-7-23)11-8-27)32-24(18)20-2-4-21(5-3-20)25(36)34-15-19(12-28)16-34/h2-5,13-14,17,19,23H,6-7,9-11,15-16H2,1H3,(H,29,31,32)
• InChIKey: GRZPIHWWRUPEAD-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 126.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[1-[1-(cyanomethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile?

The IUPAC name of 1-[4-[2-[[1-[1-(cyanomethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile (CID 150342470) is 1-[4-[2-[[1-[1-(cyanomethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile.

What is the SMILES notation for 1-[4-[2-[[1-[1-(cyanomethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile?

The canonical SMILES for 1-[4-[2-[[1-[1-(cyanomethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile is Cc1cnc(Nc2cnn(C3CCN(CC#N)CC3)c2)nc1-c1ccc(C(=O)N2CC(C#N)C2)cc1.

What is the InChIKey of 1-[4-[2-[[1-[1-(cyanomethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile?

The InChIKey is GRZPIHWWRUPEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O/c1-18-13-29-26(31-22-14-30-35(17-22)23-6-9-33(10-7-23)11-8-27)32-24(18)20-2-4-21(5-3-20)25(36)34-15-19(12-28)16-34/h2-5,13-14,17,19,23H,6-7,9-11,15-16H2,1H3,(H,29,31,32).

What are the key properties of 1-[4-[2-[[1-[1-(cyanomethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile?

1-[4-[2-[[1-[1-(cyanomethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile has a molecular weight of 481.56 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[1-[1-(cyanomethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile is sourced from PubChem (CID 150342470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).