1-(4-acetylphenyl)-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

C31H38N6O2 — CID 40777015

About 1-(4-acetylphenyl)-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-(4-acetylphenyl)-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 40777015) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-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-(4-acetylphenyl)-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: 40777015
• Molecular Formula: C31H38N6O2
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.31
• IUPAC Name: 1-(4-acetylphenyl)-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)Nc2ccc(C(C)=O)cc2)nc(-c2ccncc2)n1
• InChI: InChI=1S/C31H38N6O2/c1-4-21(5-2)28-17-29(36-30(35-28)23-10-13-32-14-11-23)27-19-37-15-12-24(27)16-26(37)18-33-31(39)34-25-8-6-22(7-9-25)20(3)38/h6-11,13-14,17,21,24,26-27H,4-5,12,15-16,18-19H2,1-3H3,(H2,33,34,39)/t24-,26+,27-/m0/s1
• InChIKey: MSZXTWAIVPRXLB-OIKPOIBNSA-N
• XLogP: 5.64
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-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-(4-acetylphenyl)-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 40777015) is 1-(4-acetylphenyl)-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-(4-acetylphenyl)-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-(4-acetylphenyl)-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)Nc2ccc(C(C)=O)cc2)nc(-c2ccncc2)n1.

What is the InChIKey of 1-(4-acetylphenyl)-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 MSZXTWAIVPRXLB-OIKPOIBNSA-N. The full InChI is InChI=1S/C31H38N6O2/c1-4-21(5-2)28-17-29(36-30(35-28)23-10-13-32-14-11-23)27-19-37-15-12-24(27)16-26(37)18-33-31(39)34-25-8-6-22(7-9-25)20(3)38/h6-11,13-14,17,21,24,26-27H,4-5,12,15-16,18-19H2,1-3H3,(H2,33,34,39)/t24-,26+,27-/m0/s1.

What are the key properties of 1-(4-acetylphenyl)-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-(4-acetylphenyl)-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 526.69 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetylphenyl)-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 40777015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).