3-[3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-4-pyrimidin-5-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

C30H32N8O3 — CID 136640352

About 3-[3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-4-pyrimidin-5-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

3-[3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-4-pyrimidin-5-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136640352) has the molecular formula C30H32N8O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is 3-[3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-4-pyrimidin-5-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-4-pyrimidin-5-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 136640352
• Molecular Formula: C30H32N8O3
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.26
• IUPAC Name: 3-[3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-4-pyrimidin-5-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncnc4)c32)CC1
• InChI: InChI=1S/C30H32N8O3/c1-19-7-9-20(10-8-19)16-38-27-23(34-29(38)37-11-12-40-17-25(37)21-5-3-2-4-6-21)13-24(28-35-30(39)41-36-28)33-26(27)22-14-31-18-32-15-22/h2-6,13-15,18-20,25H,7-12,16-17H2,1H3,(H,35,36,39)/t19?,20?,25-/m0/s1
• InChIKey: BUPLVKXWFMJCOY-FGJIOPLASA-N
• XLogP: 4.64
• TPSA: 127.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-4-pyrimidin-5-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-4-pyrimidin-5-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (CID 136640352) is 3-[3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-4-pyrimidin-5-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-4-pyrimidin-5-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-4-pyrimidin-5-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncnc4)c32)CC1.

What is the InChIKey of 3-[3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-4-pyrimidin-5-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is BUPLVKXWFMJCOY-FGJIOPLASA-N. The full InChI is InChI=1S/C30H32N8O3/c1-19-7-9-20(10-8-19)16-38-27-23(34-29(38)37-11-12-40-17-25(37)21-5-3-2-4-6-21)13-24(28-35-30(39)41-36-28)33-26(27)22-14-31-18-32-15-22/h2-6,13-15,18-20,25H,7-12,16-17H2,1H3,(H,35,36,39)/t19?,20?,25-/m0/s1.

What are the key properties of 3-[3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-4-pyrimidin-5-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?

3-[3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-4-pyrimidin-5-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 552.64 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-4-pyrimidin-5-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136640352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).