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

C27H37F3N6O2 — CID 163715457

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

1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one (PubChem CID 163715457) has the molecular formula C27H37F3N6O2 and a molecular weight of 534.63 g/mol. Its IUPAC name is 1-[4-[[4-[[5-(oxolan-3-yl)-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-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one
• PubChem CID: 163715457
• Molecular Formula: C27H37F3N6O2
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.29
• IUPAC Name: 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one
• SMILES: O=C(CC1CCC(Nc2nccc(Nc3cc(C4CCOC4)[nH]n3)n2)CC1)C[C@@H]1CCC[C@H](C(F)(F)F)C1
• InChI: InChI=1S/C27H37F3N6O2/c28-27(29,30)20-3-1-2-18(12-20)14-22(37)13-17-4-6-21(7-5-17)32-26-31-10-8-24(34-26)33-25-15-23(35-36-25)19-9-11-38-16-19/h8,10,15,17-21H,1-7,9,11-14,16H2,(H3,31,32,33,34,35,36)/t17?,18-,19?,20+,21?/m1/s1
• InChIKey: WFTVQEZWMDDYBU-REEIFEBFSA-N
• XLogP: 6.14
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
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-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one?

The IUPAC name of 1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one (CID 163715457) is 1-[4-[[4-[[5-(oxolan-3-yl)-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-(oxolan-3-yl)-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-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one is O=C(CC1CCC(Nc2nccc(Nc3cc(C4CCOC4)[nH]n3)n2)CC1)C[C@@H]1CCC[C@H](C(F)(F)F)C1.

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

The InChIKey is WFTVQEZWMDDYBU-REEIFEBFSA-N. The full InChI is InChI=1S/C27H37F3N6O2/c28-27(29,30)20-3-1-2-18(12-20)14-22(37)13-17-4-6-21(7-5-17)32-26-31-10-8-24(34-26)33-25-15-23(35-36-25)19-9-11-38-16-19/h8,10,15,17-21H,1-7,9,11-14,16H2,(H3,31,32,33,34,35,36)/t17?,18-,19?,20+,21?/m1/s1.

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

1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one has a molecular weight of 534.63 g/mol, XLogP of 6.14, 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-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one is sourced from PubChem (CID 163715457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).