5-[2-[[5-[3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(4-oxocyclohexyl)oxybenzonitrile

C32H37N7O4 — CID 175022347

About 5-[2-[[5-[3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(4-oxocyclohexyl)oxybenzonitrile

5-[2-[[5-[3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(4-oxocyclohexyl)oxybenzonitrile (PubChem CID 175022347) has the molecular formula C32H37N7O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is 5-[2-[[5-[3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(4-oxocyclohexyl)oxybenzonitrile.

Molecular Properties

• Compound Name: 5-[2-[[5-[3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(4-oxocyclohexyl)oxybenzonitrile
• PubChem CID: 175022347
• Molecular Formula: C32H37N7O4
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.29
• IUPAC Name: 5-[2-[[5-[3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(4-oxocyclohexyl)oxybenzonitrile
• SMILES: COc1nc(Nc2nccc(-c3ccc(OC4CCC(=O)CC4)c(C#N)c3)n2)ccc1N1CC(C)N(C2COC2)C(C)C1
• InChI: InChI=1S/C32H37N7O4/c1-20-16-38(17-21(2)39(20)24-18-42-19-24)28-9-11-30(36-31(28)41-3)37-32-34-13-12-27(35-32)22-4-10-29(23(14-22)15-33)43-26-7-5-25(40)6-8-26/h4,9-14,20-21,24,26H,5-8,16-19H2,1-3H3,(H,34,35,36,37)
• InChIKey: ZIKYZDWPZNALHA-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 125.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[5-[3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(4-oxocyclohexyl)oxybenzonitrile?

The IUPAC name of 5-[2-[[5-[3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(4-oxocyclohexyl)oxybenzonitrile (CID 175022347) is 5-[2-[[5-[3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(4-oxocyclohexyl)oxybenzonitrile.

What is the SMILES notation for 5-[2-[[5-[3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(4-oxocyclohexyl)oxybenzonitrile?

The canonical SMILES for 5-[2-[[5-[3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(4-oxocyclohexyl)oxybenzonitrile is COc1nc(Nc2nccc(-c3ccc(OC4CCC(=O)CC4)c(C#N)c3)n2)ccc1N1CC(C)N(C2COC2)C(C)C1.

What is the InChIKey of 5-[2-[[5-[3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(4-oxocyclohexyl)oxybenzonitrile?

The InChIKey is ZIKYZDWPZNALHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O4/c1-20-16-38(17-21(2)39(20)24-18-42-19-24)28-9-11-30(36-31(28)41-3)37-32-34-13-12-27(35-32)22-4-10-29(23(14-22)15-33)43-26-7-5-25(40)6-8-26/h4,9-14,20-21,24,26H,5-8,16-19H2,1-3H3,(H,34,35,36,37).

What are the key properties of 5-[2-[[5-[3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(4-oxocyclohexyl)oxybenzonitrile?

5-[2-[[5-[3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(4-oxocyclohexyl)oxybenzonitrile has a molecular weight of 583.69 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[5-[3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(4-oxocyclohexyl)oxybenzonitrile is sourced from PubChem (CID 175022347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).