phenyl N-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]carbamate

C25H31N7O2 — CID 154687395

About phenyl N-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]carbamate

phenyl N-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 154687395) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is phenyl N-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
• PubChem CID: 154687395
• Molecular Formula: C25H31N7O2
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.25
• IUPAC Name: phenyl N-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
• SMILES: O=C(NC1CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1)Oc1ccccc1
• InChI: InChI=1S/C25H31N7O2/c33-25(34-20-8-2-1-3-9-20)28-19-12-10-18(11-13-19)27-24-26-15-14-22(30-24)29-23-16-21(31-32-23)17-6-4-5-7-17/h1-3,8-9,14-19H,4-7,10-13H2,(H,28,33)(H3,26,27,29,30,31,32)
• InChIKey: LIICLLDLVLBNMP-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 116.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of phenyl N-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 154687395) is phenyl N-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

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

The canonical SMILES for phenyl N-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]carbamate is O=C(NC1CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1)Oc1ccccc1.

What is the InChIKey of phenyl N-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The InChIKey is LIICLLDLVLBNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c33-25(34-20-8-2-1-3-9-20)28-19-12-10-18(11-13-19)27-24-26-15-14-22(30-24)29-23-16-21(31-32-23)17-6-4-5-7-17/h1-3,8-9,14-19H,4-7,10-13H2,(H,28,33)(H3,26,27,29,30,31,32).

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

phenyl N-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 461.57 g/mol, XLogP of 5.11, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 154687395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).