N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]-3-phenylpropanamide

C34H35N9O — CID 162484915

About N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]-3-phenylpropanamide

N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]-3-phenylpropanamide (PubChem CID 162484915) has the molecular formula C34H35N9O and a molecular weight of 585.72 g/mol. Its IUPAC name is N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]-3-phenylpropanamide
• PubChem CID: 162484915
• Molecular Formula: C34H35N9O
• Molecular Weight: 585.72 g/mol
• Exact Mass: 585.30
• IUPAC Name: N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]-3-phenylpropanamide
• SMILES: Cc1cc(-c2nc(NC3CCC(N(C(=O)CCc4ccccc4)c4ccc(-c5cnn(C)c5)cc4)CC3)ncc2C#N)n[nH]1
• InChI: InChI=1S/C34H35N9O/c1-23-18-31(41-40-23)33-26(19-35)20-36-34(39-33)38-28-11-15-30(16-12-28)43(32(44)17-8-24-6-4-3-5-7-24)29-13-9-25(10-14-29)27-21-37-42(2)22-27/h3-7,9-10,13-14,18,20-22,28,30H,8,11-12,15-17H2,1-2H3,(H,40,41)(H,36,38,39)
• InChIKey: WVXPZLNJIQBMJW-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 128.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.72
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]-3-phenylpropanamide?

The IUPAC name of N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]-3-phenylpropanamide (CID 162484915) is N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]-3-phenylpropanamide.

What is the SMILES notation for N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]-3-phenylpropanamide?

The canonical SMILES for N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]-3-phenylpropanamide is Cc1cc(-c2nc(NC3CCC(N(C(=O)CCc4ccccc4)c4ccc(-c5cnn(C)c5)cc4)CC3)ncc2C#N)n[nH]1.

What is the InChIKey of N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]-3-phenylpropanamide?

The InChIKey is WVXPZLNJIQBMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N9O/c1-23-18-31(41-40-23)33-26(19-35)20-36-34(39-33)38-28-11-15-30(16-12-28)43(32(44)17-8-24-6-4-3-5-7-24)29-13-9-25(10-14-29)27-21-37-42(2)22-27/h3-7,9-10,13-14,18,20-22,28,30H,8,11-12,15-17H2,1-2H3,(H,40,41)(H,36,38,39).

What are the key properties of N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]-3-phenylpropanamide?

N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]-3-phenylpropanamide has a molecular weight of 585.72 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]-3-phenylpropanamide is sourced from PubChem (CID 162484915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).