3-benzyl-1-[4-[[5-cyano-4-(spiro[2.2]pentan-2-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea

C33H36N10O — CID 167358526

About 3-benzyl-1-[4-[[5-cyano-4-(spiro[2.2]pentan-2-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea

3-benzyl-1-[4-[[5-cyano-4-(spiro[2.2]pentan-2-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (PubChem CID 167358526) has the molecular formula C33H36N10O and a molecular weight of 588.72 g/mol. Its IUPAC name is 3-benzyl-1-[4-[[5-cyano-4-(spiro[2.2]pentan-2-ylamino)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-(spiro[2.2]pentan-2-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
• PubChem CID: 167358526
• Molecular Formula: C33H36N10O
• Molecular Weight: 588.72 g/mol
• Exact Mass: 588.31
• IUPAC Name: 3-benzyl-1-[4-[[5-cyano-4-(spiro[2.2]pentan-2-ylamino)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(NC5CC56CC6)n4)CC3)nc2)cn1
• InChI: InChI=1S/C33H36N10O/c1-42-21-25(20-38-42)23-7-12-29(35-18-23)43(32(44)37-17-22-5-3-2-4-6-22)27-10-8-26(9-11-27)39-31-36-19-24(16-34)30(41-31)40-28-15-33(28)13-14-33/h2-7,12,18-21,26-28H,8-11,13-15,17H2,1H3,(H,37,44)(H2,36,39,40,41)
• InChIKey: AXJWMCRBCDLDGF-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 136.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.72
LogP ≤ 5	5.25
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-(spiro[2.2]pentan-2-ylamino)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-(spiro[2.2]pentan-2-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (CID 167358526) is 3-benzyl-1-[4-[[5-cyano-4-(spiro[2.2]pentan-2-ylamino)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-(spiro[2.2]pentan-2-ylamino)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-(spiro[2.2]pentan-2-ylamino)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(NC5CC56CC6)n4)CC3)nc2)cn1.

What is the InChIKey of 3-benzyl-1-[4-[[5-cyano-4-(spiro[2.2]pentan-2-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

The InChIKey is AXJWMCRBCDLDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N10O/c1-42-21-25(20-38-42)23-7-12-29(35-18-23)43(32(44)37-17-22-5-3-2-4-6-22)27-10-8-26(9-11-27)39-31-36-19-24(16-34)30(41-31)40-28-15-33(28)13-14-33/h2-7,12,18-21,26-28H,8-11,13-15,17H2,1H3,(H,37,44)(H2,36,39,40,41).

What are the key properties of 3-benzyl-1-[4-[[5-cyano-4-(spiro[2.2]pentan-2-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

3-benzyl-1-[4-[[5-cyano-4-(spiro[2.2]pentan-2-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea has a molecular weight of 588.72 g/mol, XLogP of 5.25, 9 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-(spiro[2.2]pentan-2-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is sourced from PubChem (CID 167358526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).