1-[4-[(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]iminomethyl]cyclohexyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)cyclopentyl]urea

C28H39N9O3 — CID 154687268

About 1-[4-[(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]iminomethyl]cyclohexyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)cyclopentyl]urea

1-[4-[(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]iminomethyl]cyclohexyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)cyclopentyl]urea (PubChem CID 154687268) has the molecular formula C28H39N9O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 1-[4-[(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]iminomethyl]cyclohexyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)cyclopentyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]iminomethyl]cyclohexyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)cyclopentyl]urea
• PubChem CID: 154687268
• Molecular Formula: C28H39N9O3
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.32
• IUPAC Name: 1-[4-[(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]iminomethyl]cyclohexyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)cyclopentyl]urea
• SMILES: O=C(NC1CCC(/C=N\c2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1)NC1CCC(N2CCOC2=O)C1
• InChI: InChI=1S/C28H39N9O3/c38-27(32-21-9-10-22(15-21)37-13-14-40-28(37)39)31-20-7-5-18(6-8-20)17-30-26-29-12-11-24(34-26)33-25-16-23(35-36-25)19-3-1-2-4-19/h11-12,16-22H,1-10,13-15H2,(H2,31,32,38)(H2,29,33,34,35,36)/b30-17-
• InChIKey: JRJJMHPHIBPWKQ-LQNQUEJISA-N
• XLogP: 4.53
• TPSA: 149.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]iminomethyl]cyclohexyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)cyclopentyl]urea?

The IUPAC name of 1-[4-[(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]iminomethyl]cyclohexyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)cyclopentyl]urea (CID 154687268) is 1-[4-[(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]iminomethyl]cyclohexyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)cyclopentyl]urea.

What is the SMILES notation for 1-[4-[(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]iminomethyl]cyclohexyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)cyclopentyl]urea?

The canonical SMILES for 1-[4-[(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]iminomethyl]cyclohexyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)cyclopentyl]urea is O=C(NC1CCC(/C=N\c2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1)NC1CCC(N2CCOC2=O)C1.

What is the InChIKey of 1-[4-[(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]iminomethyl]cyclohexyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)cyclopentyl]urea?

The InChIKey is JRJJMHPHIBPWKQ-LQNQUEJISA-N. The full InChI is InChI=1S/C28H39N9O3/c38-27(32-21-9-10-22(15-21)37-13-14-40-28(37)39)31-20-7-5-18(6-8-20)17-30-26-29-12-11-24(34-26)33-25-16-23(35-36-25)19-3-1-2-4-19/h11-12,16-22H,1-10,13-15H2,(H2,31,32,38)(H2,29,33,34,35,36)/b30-17-.

What are the key properties of 1-[4-[(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]iminomethyl]cyclohexyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)cyclopentyl]urea?

1-[4-[(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]iminomethyl]cyclohexyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)cyclopentyl]urea has a molecular weight of 549.68 g/mol, XLogP of 4.53, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(Z)-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]iminomethyl]cyclohexyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)cyclopentyl]urea is sourced from PubChem (CID 154687268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).