4-methyl-7-propan-2-yl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one

C25H28F3N7O — CID 138555056

IUPAC4-methyl-7-propan-2-yl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one
SMILESCC(C)C1N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)C(=O)N(C)C12CC2
InChIInChI=1S/C25H28F3N7O/c1-15(2)21-24(10-11-24)33(4)23(36)35(21)20-9-12-29-22(32-20)31-16(3)19-13-34(14-30-19)18-7-5-17(6-8-18)25(26,27)28/h5-9,12-16,21H,10-11H2,1-4H3,(H,29,31,32)/t16-,21?/m0/s1
InChIKeyZDHNJOOUWHUFHE-BJQOMGFOSA-N
MW499.54 g/mol
LogP5.28
Rot. Bonds6

About 4-methyl-7-propan-2-yl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one

4-methyl-7-propan-2-yl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one (PubChem CID 138555056) has the molecular formula C25H28F3N7O and a molecular weight of 499.54 g/mol. Its IUPAC name is 4-methyl-7-propan-2-yl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name4-methyl-7-propan-2-yl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one
PubChem CID138555056
Molecular FormulaC25H28F3N7O
Molecular Weight499.54 g/mol
Exact Mass499.23
IUPAC Name4-methyl-7-propan-2-yl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one
SMILESCC(C)C1N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)C(=O)N(C)C12CC2
InChIInChI=1S/C25H28F3N7O/c1-15(2)21-24(10-11-24)33(4)23(36)35(21)20-9-12-29-22(32-20)31-16(3)19-13-34(14-30-19)18-7-5-17(6-8-18)25(26,27)28/h5-9,12-16,21H,10-11H2,1-4H3,(H,29,31,32)/t16-,21?/m0/s1
InChIKeyZDHNJOOUWHUFHE-BJQOMGFOSA-N
XLogP5.28
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-propan-2-yl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one?
The IUPAC name of 4-methyl-7-propan-2-yl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one (CID 138555056) is 4-methyl-7-propan-2-yl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one.
What is the SMILES notation for 4-methyl-7-propan-2-yl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one?
The canonical SMILES for 4-methyl-7-propan-2-yl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one is CC(C)C1N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)C(=O)N(C)C12CC2.
What is the InChIKey of 4-methyl-7-propan-2-yl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one?
The InChIKey is ZDHNJOOUWHUFHE-BJQOMGFOSA-N. The full InChI is InChI=1S/C25H28F3N7O/c1-15(2)21-24(10-11-24)33(4)23(36)35(21)20-9-12-29-22(32-20)31-16(3)19-13-34(14-30-19)18-7-5-17(6-8-18)25(26,27)28/h5-9,12-16,21H,10-11H2,1-4H3,(H,29,31,32)/t16-,21?/m0/s1.
What are the key properties of 4-methyl-7-propan-2-yl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one?
4-methyl-7-propan-2-yl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one has a molecular weight of 499.54 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-propan-2-yl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one is sourced from PubChem (CID 138555056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).