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

C34H34N10O3S — CID 139534891

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

3-benzyl-1-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (PubChem CID 139534891) has the molecular formula C34H34N10O3S and a molecular weight of 662.78 g/mol. Its IUPAC name is 3-benzyl-1-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 3-benzyl-1-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
• PubChem CID: 139534891
• Molecular Formula: C34H34N10O3S
• Molecular Weight: 662.78 g/mol
• Exact Mass: 662.25
• IUPAC Name: 3-benzyl-1-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
• SMILES: Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(-c5cncc(S(C)(=O)=O)c5)n4)CC3)nc2)cn1
• InChI: InChI=1S/C34H34N10O3S/c1-43-22-27(20-40-43)24-8-13-31(37-18-24)44(34(45)39-16-23-6-4-3-5-7-23)29-11-9-28(10-12-29)41-33-38-19-26(15-35)32(42-33)25-14-30(21-36-17-25)48(2,46)47/h3-8,13-14,17-22,28-29H,9-12,16H2,1-2H3,(H,39,45)(H,38,41,42)
• InChIKey: RDAITCAOXDFOLX-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 171.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.78
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-benzyl-1-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (CID 139534891) is 3-benzyl-1-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.

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

The canonical SMILES for 3-benzyl-1-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(-c5cncc(S(C)(=O)=O)c5)n4)CC3)nc2)cn1.

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

The InChIKey is RDAITCAOXDFOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N10O3S/c1-43-22-27(20-40-43)24-8-13-31(37-18-24)44(34(45)39-16-23-6-4-3-5-7-23)29-11-9-28(10-12-29)41-33-38-19-26(15-35)32(42-33)25-14-30(21-36-17-25)48(2,46)47/h3-8,13-14,17-22,28-29H,9-12,16H2,1-2H3,(H,39,45)(H,38,41,42).

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

3-benzyl-1-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea has a molecular weight of 662.78 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is sourced from PubChem (CID 139534891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).