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

C29H43N7O — CID 163628097

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

1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-4-yl)propan-2-one (PubChem CID 163628097) has the molecular formula C29H43N7O and a molecular weight of 505.71 g/mol. Its IUPAC name is 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-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-cyclopropylpiperidin-4-yl)propan-2-one
• PubChem CID: 163628097
• Molecular Formula: C29H43N7O
• Molecular Weight: 505.71 g/mol
• Exact Mass: 505.35
• IUPAC Name: 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-4-yl)propan-2-one
• SMILES: O=C(CC1CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1)CC1CCN(C2CC2)CC1
• InChI: InChI=1S/C29H43N7O/c37-25(18-21-12-15-36(16-13-21)24-9-10-24)17-20-5-7-23(8-6-20)31-29-30-14-11-27(33-29)32-28-19-26(34-35-28)22-3-1-2-4-22/h11,14,19-24H,1-10,12-13,15-18H2,(H3,30,31,32,33,34,35)
• InChIKey: RMDIZTSGLUADJB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.71
LogP ≤ 5	5.80
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-(1-cyclopropylpiperidin-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-cyclopropylpiperidin-4-yl)propan-2-one (CID 163628097) is 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-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-cyclopropylpiperidin-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-cyclopropylpiperidin-4-yl)propan-2-one is O=C(CC1CCC(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)CC1)CC1CCN(C2CC2)CC1.

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

The InChIKey is RMDIZTSGLUADJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O/c37-25(18-21-12-15-36(16-13-21)24-9-10-24)17-20-5-7-23(8-6-20)31-29-30-14-11-27(33-29)32-28-19-26(34-35-28)22-3-1-2-4-22/h11,14,19-24H,1-10,12-13,15-18H2,(H3,30,31,32,33,34,35).

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

1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-4-yl)propan-2-one has a molecular weight of 505.71 g/mol, XLogP of 5.80, 10 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-(1-cyclopropylpiperidin-4-yl)propan-2-one is sourced from PubChem (CID 163628097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).