1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one

C24H33F3N6O — CID 163657998

About 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one

1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one (PubChem CID 163657998) has the molecular formula C24H33F3N6O and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one
• PubChem CID: 163657998
• Molecular Formula: C24H33F3N6O
• Molecular Weight: 478.56 g/mol
• Exact Mass: 478.27
• IUPAC Name: 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one
• SMILES: Cc1cc(Nc2ccnc(NC3CCC(CC(=O)C[C@@H]4CCC[C@H](C(F)(F)F)C4)CC3)n2)n[nH]1
• InChI: InChI=1S/C24H33F3N6O/c1-15-11-22(33-32-15)30-21-9-10-28-23(31-21)29-19-7-5-16(6-8-19)13-20(34)14-17-3-2-4-18(12-17)24(25,26)27/h9-11,16-19H,2-8,12-14H2,1H3,(H3,28,29,30,31,32,33)/t16?,17-,18+,19?/m1/s1
• InChIKey: ZRCABQQEUHJGOJ-IAFLDTSXSA-N
• XLogP: 5.94
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.56
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one?

The IUPAC name of 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one (CID 163657998) is 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one.

What is the SMILES notation for 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one?

The canonical SMILES for 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one is Cc1cc(Nc2ccnc(NC3CCC(CC(=O)C[C@@H]4CCC[C@H](C(F)(F)F)C4)CC3)n2)n[nH]1.

What is the InChIKey of 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one?

The InChIKey is ZRCABQQEUHJGOJ-IAFLDTSXSA-N. The full InChI is InChI=1S/C24H33F3N6O/c1-15-11-22(33-32-15)30-21-9-10-28-23(31-21)29-19-7-5-16(6-8-19)13-20(34)14-17-3-2-4-18(12-17)24(25,26)27/h9-11,16-19H,2-8,12-14H2,1H3,(H3,28,29,30,31,32,33)/t16?,17-,18+,19?/m1/s1.

What are the key properties of 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one?

1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one has a molecular weight of 478.56 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one is sourced from PubChem (CID 163657998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).