1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(3-phenylcyclobutyl)urea

C28H36N8O2 — CID 162490726

About 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(3-phenylcyclobutyl)urea

1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(3-phenylcyclobutyl)urea (PubChem CID 162490726) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(3-phenylcyclobutyl)urea.

Molecular Properties

• Compound Name: 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(3-phenylcyclobutyl)urea
• PubChem CID: 162490726
• Molecular Formula: C28H36N8O2
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.30
• IUPAC Name: 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(3-phenylcyclobutyl)urea
• SMILES: O=C(NC1CCC(Nc2nccc(Nc3cc(C4CCOC4)[nH]n3)n2)CC1)NC1CC(c2ccccc2)C1
• InChI: InChI=1S/C28H36N8O2/c37-28(32-23-14-20(15-23)18-4-2-1-3-5-18)31-22-8-6-21(7-9-22)30-27-29-12-10-25(34-27)33-26-16-24(35-36-26)19-11-13-38-17-19/h1-5,10,12,16,19-23H,6-9,11,13-15,17H2,(H2,31,32,37)(H3,29,30,33,34,35,36)
• InChIKey: NHWPHYUIEHGHOH-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 128.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(3-phenylcyclobutyl)urea?

The IUPAC name of 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(3-phenylcyclobutyl)urea (CID 162490726) is 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(3-phenylcyclobutyl)urea.

What is the SMILES notation for 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(3-phenylcyclobutyl)urea?

The canonical SMILES for 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(3-phenylcyclobutyl)urea is O=C(NC1CCC(Nc2nccc(Nc3cc(C4CCOC4)[nH]n3)n2)CC1)NC1CC(c2ccccc2)C1.

What is the InChIKey of 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(3-phenylcyclobutyl)urea?

The InChIKey is NHWPHYUIEHGHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O2/c37-28(32-23-14-20(15-23)18-4-2-1-3-5-18)31-22-8-6-21(7-9-22)30-27-29-12-10-25(34-27)33-26-16-24(35-36-26)19-11-13-38-17-19/h1-5,10,12,16,19-23H,6-9,11,13-15,17H2,(H2,31,32,37)(H3,29,30,33,34,35,36).

What are the key properties of 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(3-phenylcyclobutyl)urea?

1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(3-phenylcyclobutyl)urea has a molecular weight of 516.65 g/mol, XLogP of 4.42, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(3-phenylcyclobutyl)urea is sourced from PubChem (CID 162490726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).