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

C33H38N10O3 — CID 167358530

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

3-benzyl-1-[4-[[5-cyano-4-[[(4R)-4-hydroxyoxan-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (PubChem CID 167358530) has the molecular formula C33H38N10O3 and a molecular weight of 622.73 g/mol. Its IUPAC name is 3-benzyl-1-[4-[[5-cyano-4-[[(4R)-4-hydroxyoxan-3-yl]amino]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-[[(4R)-4-hydroxyoxan-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
• PubChem CID: 167358530
• Molecular Formula: C33H38N10O3
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.31
• IUPAC Name: 3-benzyl-1-[4-[[5-cyano-4-[[(4R)-4-hydroxyoxan-3-yl]amino]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(NC5COCC[C@H]5O)n4)CC3)nc2)cn1
• InChI: InChI=1S/C33H38N10O3/c1-42-20-25(19-38-42)23-7-12-30(35-17-23)43(33(45)37-16-22-5-3-2-4-6-22)27-10-8-26(9-11-27)39-32-36-18-24(15-34)31(41-32)40-28-21-46-14-13-29(28)44/h2-7,12,17-20,26-29,44H,8-11,13-14,16,21H2,1H3,(H,37,45)(H2,36,39,40,41)/t26?,27?,28?,29-/m1/s1
• InChIKey: YGUJXCVDVSXZII-HBDLSNQNSA-N
• XLogP: 3.84
• TPSA: 166.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[4-[[5-cyano-4-[[(4R)-4-hydroxyoxan-3-yl]amino]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-[[(4R)-4-hydroxyoxan-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (CID 167358530) is 3-benzyl-1-[4-[[5-cyano-4-[[(4R)-4-hydroxyoxan-3-yl]amino]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-[[(4R)-4-hydroxyoxan-3-yl]amino]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-[[(4R)-4-hydroxyoxan-3-yl]amino]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(NC5COCC[C@H]5O)n4)CC3)nc2)cn1.

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

The InChIKey is YGUJXCVDVSXZII-HBDLSNQNSA-N. The full InChI is InChI=1S/C33H38N10O3/c1-42-20-25(19-38-42)23-7-12-30(35-17-23)43(33(45)37-16-22-5-3-2-4-6-22)27-10-8-26(9-11-27)39-32-36-18-24(15-34)31(41-32)40-28-21-46-14-13-29(28)44/h2-7,12,17-20,26-29,44H,8-11,13-14,16,21H2,1H3,(H,37,45)(H2,36,39,40,41)/t26?,27?,28?,29-/m1/s1.

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

3-benzyl-1-[4-[[5-cyano-4-[[(4R)-4-hydroxyoxan-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea has a molecular weight of 622.73 g/mol, XLogP of 3.84, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[4-[[5-cyano-4-[[(4R)-4-hydroxyoxan-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is sourced from PubChem (CID 167358530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).