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

C27H40N6O2 — CID 163732027

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

1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(4-methyloxan-4-yl)propan-2-one (PubChem CID 163732027) has the molecular formula C27H40N6O2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(4-methyloxan-4-yl)propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(4-methyloxan-4-yl)propan-2-one
• PubChem CID: 163732027
• Molecular Formula: C27H40N6O2
• Molecular Weight: 480.66 g/mol
• Exact Mass: 480.32
• IUPAC Name: 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(4-methyloxan-4-yl)propan-2-one
• SMILES: CC1(CC(=O)CC2CCC(Nc3nccc(Nc4cc(C5CCCC5)[nH]n4)n3)CC2)CCOCC1
• InChI: InChI=1S/C27H40N6O2/c1-27(11-14-35-15-12-27)18-22(34)16-19-6-8-21(9-7-19)29-26-28-13-10-24(31-26)30-25-17-23(32-33-25)20-4-2-3-5-20/h10,13,17,19-21H,2-9,11-12,14-16,18H2,1H3,(H3,28,29,30,31,32,33)
• InChIKey: BIVHXFNUZGHRKL-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.66
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(4-methyloxan-4-yl)propan-2-one (CID 163732027) is 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(4-methyloxan-4-yl)propan-2-one.

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

The canonical SMILES for 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(4-methyloxan-4-yl)propan-2-one is CC1(CC(=O)CC2CCC(Nc3nccc(Nc4cc(C5CCCC5)[nH]n4)n3)CC2)CCOCC1.

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

The InChIKey is BIVHXFNUZGHRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O2/c1-27(11-14-35-15-12-27)18-22(34)16-19-6-8-21(9-7-19)29-26-28-13-10-24(31-26)30-25-17-23(32-33-25)20-4-2-3-5-20/h10,13,17,19-21H,2-9,11-12,14-16,18H2,1H3,(H3,28,29,30,31,32,33).

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

1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(4-methyloxan-4-yl)propan-2-one has a molecular weight of 480.66 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(4-methyloxan-4-yl)propan-2-one is sourced from PubChem (CID 163732027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).