4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one

C23H25F3N6O — CID 44621123

IUPAC4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCC(=O)CC4)cc3C)ncc2C(F)(F)F)n[nH]1
InChIInChI=1S/C23H25F3N6O/c1-12-9-19(13(2)8-17(12)15-4-6-16(33)7-5-15)28-22-27-11-18(23(24,25)26)21(30-22)29-20-10-14(3)31-32-20/h8-11,15H,4-7H2,1-3H3,(H3,27,28,29,30,31,32)
InChIKeySVDSLKDIEBQWGU-UHFFFAOYSA-N
MW458.49 g/mol
LogP5.86
Rot. Bonds5

About 4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one

4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one (PubChem CID 44621123) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is 4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one
PubChem CID44621123
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCC(=O)CC4)cc3C)ncc2C(F)(F)F)n[nH]1
InChIInChI=1S/C23H25F3N6O/c1-12-9-19(13(2)8-17(12)15-4-6-16(33)7-5-15)28-22-27-11-18(23(24,25)26)21(30-22)29-20-10-14(3)31-32-20/h8-11,15H,4-7H2,1-3H3,(H3,27,28,29,30,31,32)
InChIKeySVDSLKDIEBQWGU-UHFFFAOYSA-N
XLogP5.86
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one?
The IUPAC name of 4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one (CID 44621123) is 4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one.
What is the SMILES notation for 4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one?
The canonical SMILES for 4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCC(=O)CC4)cc3C)ncc2C(F)(F)F)n[nH]1.
What is the InChIKey of 4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one?
The InChIKey is SVDSLKDIEBQWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O/c1-12-9-19(13(2)8-17(12)15-4-6-16(33)7-5-15)28-22-27-11-18(23(24,25)26)21(30-22)29-20-10-14(3)31-32-20/h8-11,15H,4-7H2,1-3H3,(H3,27,28,29,30,31,32).
What are the key properties of 4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one?
4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one has a molecular weight of 458.49 g/mol, XLogP of 5.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclohexan-1-one is sourced from PubChem (CID 44621123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).