3-benzyl-1-[1-[[5-cyano-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea

C34H32FN9O — CID 177290611

About 3-benzyl-1-[1-[[5-cyano-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea

3-benzyl-1-[1-[[5-cyano-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (PubChem CID 177290611) has the molecular formula C34H32FN9O and a molecular weight of 601.69 g/mol. Its IUPAC name is 3-benzyl-1-[1-[[5-cyano-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 3-benzyl-1-[1-[[5-cyano-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
• PubChem CID: 177290611
• Molecular Formula: C34H32FN9O
• Molecular Weight: 601.69 g/mol
• Exact Mass: 601.27
• IUPAC Name: 3-benzyl-1-[1-[[5-cyano-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
• SMILES: Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3(Nc4ncc(C#N)c(-c5ccc(F)cc5)n4)CCCCC3)nc2)cn1
• InChI: InChI=1S/C34H32FN9O/c1-43-23-28(22-40-43)26-12-15-30(37-20-26)44(33(45)39-19-24-8-4-2-5-9-24)34(16-6-3-7-17-34)42-32-38-21-27(18-36)31(41-32)25-10-13-29(35)14-11-25/h2,4-5,8-15,20-23H,3,6-7,16-17,19H2,1H3,(H,39,45)(H,38,41,42)
• InChIKey: FLPDBJUIHNXGCK-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 124.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.69
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[1-[[5-cyano-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

The IUPAC name of 3-benzyl-1-[1-[[5-cyano-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (CID 177290611) is 3-benzyl-1-[1-[[5-cyano-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.

What is the SMILES notation for 3-benzyl-1-[1-[[5-cyano-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

The canonical SMILES for 3-benzyl-1-[1-[[5-cyano-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3(Nc4ncc(C#N)c(-c5ccc(F)cc5)n4)CCCCC3)nc2)cn1.

What is the InChIKey of 3-benzyl-1-[1-[[5-cyano-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

The InChIKey is FLPDBJUIHNXGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN9O/c1-43-23-28(22-40-43)26-12-15-30(37-20-26)44(33(45)39-19-24-8-4-2-5-9-24)34(16-6-3-7-17-34)42-32-38-21-27(18-36)31(41-32)25-10-13-29(35)14-11-25/h2,4-5,8-15,20-23H,3,6-7,16-17,19H2,1H3,(H,39,45)(H,38,41,42).

What are the key properties of 3-benzyl-1-[1-[[5-cyano-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

3-benzyl-1-[1-[[5-cyano-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea has a molecular weight of 601.69 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[1-[[5-cyano-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is sourced from PubChem (CID 177290611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).