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

C28H43N7O2 — CID 163594369

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

1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(2-hydroxyethyl)piperidin-4-yl]propan-2-one (PubChem CID 163594369) has the molecular formula C28H43N7O2 and a molecular weight of 509.70 g/mol. Its IUPAC name is 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(2-hydroxyethyl)piperidin-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-[1-(2-hydroxyethyl)piperidin-4-yl]propan-2-one
• PubChem CID: 163594369
• Molecular Formula: C28H43N7O2
• Molecular Weight: 509.70 g/mol
• Exact Mass: 509.35
• IUPAC Name: 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(2-hydroxyethyl)piperidin-4-yl]propan-2-one
• SMILES: O=C(CC1CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1)CC1CCN(CCO)CC1
• InChI: InChI=1S/C28H43N7O2/c36-16-15-35-13-10-21(11-14-35)18-24(37)17-20-5-7-23(8-6-20)30-28-29-12-9-26(32-28)31-27-19-25(33-34-27)22-3-1-2-4-22/h9,12,19-23,36H,1-8,10-11,13-18H2,(H3,29,30,31,32,33,34)
• InChIKey: FBGVRDNQGNCOEY-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 119.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.70
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[1-(2-hydroxyethyl)piperidin-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-[1-(2-hydroxyethyl)piperidin-4-yl]propan-2-one (CID 163594369) is 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(2-hydroxyethyl)piperidin-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-[1-(2-hydroxyethyl)piperidin-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-[1-(2-hydroxyethyl)piperidin-4-yl]propan-2-one is O=C(CC1CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1)CC1CCN(CCO)CC1.

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

The InChIKey is FBGVRDNQGNCOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N7O2/c36-16-15-35-13-10-21(11-14-35)18-24(37)17-20-5-7-23(8-6-20)30-28-29-12-9-26(32-28)31-27-19-25(33-34-27)22-3-1-2-4-22/h9,12,19-23,36H,1-8,10-11,13-18H2,(H3,29,30,31,32,33,34).

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

1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(2-hydroxyethyl)piperidin-4-yl]propan-2-one has a molecular weight of 509.70 g/mol, XLogP of 4.63, 11 rotatable bonds, 4 hydrogen bond donors, and 8 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-[1-(2-hydroxyethyl)piperidin-4-yl]propan-2-one is sourced from PubChem (CID 163594369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).