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

C31H31N11O2 — CID 164620208

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

3-benzyl-1-[4-[[5-cyano-4-(4-hydroxy-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (PubChem CID 164620208) has the molecular formula C31H31N11O2 and a molecular weight of 589.66 g/mol. Its IUPAC name is 3-benzyl-1-[4-[[5-cyano-4-(4-hydroxy-1H-pyrazol-5-yl)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-(4-hydroxy-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
• PubChem CID: 164620208
• Molecular Formula: C31H31N11O2
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.27
• IUPAC Name: 3-benzyl-1-[4-[[5-cyano-4-(4-hydroxy-1H-pyrazol-5-yl)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(-c5[nH]ncc5O)n4)CC3)nc2)cn1
• InChI: InChI=1S/C31H31N11O2/c1-41-19-23(17-37-41)21-7-12-27(33-15-21)42(31(44)35-14-20-5-3-2-4-6-20)25-10-8-24(9-11-25)38-30-34-16-22(13-32)28(39-30)29-26(43)18-36-40-29/h2-7,12,15-19,24-25,43H,8-11,14H2,1H3,(H,35,44)(H,36,40)(H,34,38,39)
• InChIKey: VHRYDEOFNMHQPW-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 173.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[4-[[5-cyano-4-(4-hydroxy-1H-pyrazol-5-yl)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-(4-hydroxy-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (CID 164620208) is 3-benzyl-1-[4-[[5-cyano-4-(4-hydroxy-1H-pyrazol-5-yl)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-(4-hydroxy-1H-pyrazol-5-yl)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-(4-hydroxy-1H-pyrazol-5-yl)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(-c5[nH]ncc5O)n4)CC3)nc2)cn1.

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

The InChIKey is VHRYDEOFNMHQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N11O2/c1-41-19-23(17-37-41)21-7-12-27(33-15-21)42(31(44)35-14-20-5-3-2-4-6-20)25-10-8-24(9-11-25)38-30-34-16-22(13-32)28(39-30)29-26(43)18-36-40-29/h2-7,12,15-19,24-25,43H,8-11,14H2,1H3,(H,35,44)(H,36,40)(H,34,38,39).

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

3-benzyl-1-[4-[[5-cyano-4-(4-hydroxy-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea has a molecular weight of 589.66 g/mol, XLogP of 4.38, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[4-[[5-cyano-4-(4-hydroxy-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is sourced from PubChem (CID 164620208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).