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

C33H38N10O — CID 162484775

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

3-benzyl-1-[4-[[5-cyano-4-(cyclobutylmethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (PubChem CID 162484775) has the molecular formula C33H38N10O and a molecular weight of 590.74 g/mol. Its IUPAC name is 3-benzyl-1-[4-[[5-cyano-4-(cyclobutylmethylamino)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-(cyclobutylmethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
• PubChem CID: 162484775
• Molecular Formula: C33H38N10O
• Molecular Weight: 590.74 g/mol
• Exact Mass: 590.32
• IUPAC Name: 3-benzyl-1-[4-[[5-cyano-4-(cyclobutylmethylamino)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(NCC5CCC5)n4)CC3)nc2)cn1
• InChI: InChI=1S/C33H38N10O/c1-42-22-27(21-39-42)25-10-15-30(35-19-25)43(33(44)38-18-23-6-3-2-4-7-23)29-13-11-28(12-14-29)40-32-37-20-26(16-34)31(41-32)36-17-24-8-5-9-24/h2-4,6-7,10,15,19-22,24,28-29H,5,8-9,11-14,17-18H2,1H3,(H,38,44)(H2,36,37,40,41)
• InChIKey: WLPRXEDYHDYKSM-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 136.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.74
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[4-[[5-cyano-4-(cyclobutylmethylamino)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-(cyclobutylmethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (CID 162484775) is 3-benzyl-1-[4-[[5-cyano-4-(cyclobutylmethylamino)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-(cyclobutylmethylamino)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-(cyclobutylmethylamino)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(NCC5CCC5)n4)CC3)nc2)cn1.

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

The InChIKey is WLPRXEDYHDYKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N10O/c1-42-22-27(21-39-42)25-10-15-30(35-19-25)43(33(44)38-18-23-6-3-2-4-7-23)29-13-11-28(12-14-29)40-32-37-20-26(16-34)31(41-32)36-17-24-8-5-9-24/h2-4,6-7,10,15,19-22,24,28-29H,5,8-9,11-14,17-18H2,1H3,(H,38,44)(H2,36,37,40,41).

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

3-benzyl-1-[4-[[5-cyano-4-(cyclobutylmethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea has a molecular weight of 590.74 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[4-[[5-cyano-4-(cyclobutylmethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is sourced from PubChem (CID 162484775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).