3-[3-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-iminopropyl]-1-methylpyrrolidin-2-one

C26H38N8O — CID 163629611

About 3-[3-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-iminopropyl]-1-methylpyrrolidin-2-one

3-[3-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-iminopropyl]-1-methylpyrrolidin-2-one (PubChem CID 163629611) has the molecular formula C26H38N8O and a molecular weight of 478.65 g/mol. Its IUPAC name is 3-[3-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-iminopropyl]-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[3-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-iminopropyl]-1-methylpyrrolidin-2-one
• PubChem CID: 163629611
• Molecular Formula: C26H38N8O
• Molecular Weight: 478.65 g/mol
• Exact Mass: 478.32
• IUPAC Name: 3-[3-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-iminopropyl]-1-methylpyrrolidin-2-one
• SMILES: [H]/N=C(/CC1CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1)CC1CCN(C)C1=O
• InChI: InChI=1S/C26H38N8O/c1-34-13-11-19(25(34)35)15-20(27)14-17-6-8-21(9-7-17)29-26-28-12-10-23(31-26)30-24-16-22(32-33-24)18-4-2-3-5-18/h10,12,16-19,21,27H,2-9,11,13-15H2,1H3,(H3,28,29,30,31,32,33)/b27-20-
• InChIKey: COLVZRBYYNDTRP-OOAXWGSJSA-N
• XLogP: 4.85
• TPSA: 122.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.65
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-iminopropyl]-1-methylpyrrolidin-2-one?

The IUPAC name of 3-[3-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-iminopropyl]-1-methylpyrrolidin-2-one (CID 163629611) is 3-[3-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-iminopropyl]-1-methylpyrrolidin-2-one.

What is the SMILES notation for 3-[3-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-iminopropyl]-1-methylpyrrolidin-2-one?

The canonical SMILES for 3-[3-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-iminopropyl]-1-methylpyrrolidin-2-one is [H]/N=C(/CC1CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1)CC1CCN(C)C1=O.

What is the InChIKey of 3-[3-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-iminopropyl]-1-methylpyrrolidin-2-one?

The InChIKey is COLVZRBYYNDTRP-OOAXWGSJSA-N. The full InChI is InChI=1S/C26H38N8O/c1-34-13-11-19(25(34)35)15-20(27)14-17-6-8-21(9-7-17)29-26-28-12-10-23(31-26)30-24-16-22(32-33-24)18-4-2-3-5-18/h10,12,16-19,21,27H,2-9,11,13-15H2,1H3,(H3,28,29,30,31,32,33)/b27-20-.

What are the key properties of 3-[3-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-iminopropyl]-1-methylpyrrolidin-2-one?

3-[3-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-iminopropyl]-1-methylpyrrolidin-2-one has a molecular weight of 478.65 g/mol, XLogP of 4.85, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-iminopropyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 163629611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).