1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

C30H35N7O — CID 40777330

About 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 40777330) has the molecular formula C30H35N7O and a molecular weight of 509.66 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
• PubChem CID: 40777330
• Molecular Formula: C30H35N7O
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.29
• IUPAC Name: 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
• SMILES: CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2cccc(C#N)c2)nc(-c2ccncc2)n1
• InChI: InChI=1S/C30H35N7O/c1-3-21(4-2)27-16-28(36-29(35-27)22-8-11-32-12-9-22)26-19-37-13-10-23(26)15-25(37)18-33-30(38)34-24-7-5-6-20(14-24)17-31/h5-9,11-12,14,16,21,23,25-26H,3-4,10,13,15,18-19H2,1-2H3,(H2,33,34,38)/t23-,25+,26-/m0/s1
• InChIKey: FCNNKKZVPNIPKJ-DMDYGQEQSA-N
• XLogP: 5.31
• TPSA: 106.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.66
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?

The IUPAC name of 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 40777330) is 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

What is the SMILES notation for 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?

The canonical SMILES for 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2cccc(C#N)c2)nc(-c2ccncc2)n1.

What is the InChIKey of 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?

The InChIKey is FCNNKKZVPNIPKJ-DMDYGQEQSA-N. The full InChI is InChI=1S/C30H35N7O/c1-3-21(4-2)27-16-28(36-29(35-27)22-8-11-32-12-9-22)26-19-37-13-10-23(26)15-25(37)18-33-30(38)34-24-7-5-6-20(14-24)17-31/h5-9,11-12,14,16,21,23,25-26H,3-4,10,13,15,18-19H2,1-2H3,(H2,33,34,38)/t23-,25+,26-/m0/s1.

What are the key properties of 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?

1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 509.66 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 40777330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).