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

C25H30F3N7O — CID 145372302

IUPAC4-methyl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one;propane
SMILESCCC.C[C@H](Nc1nccc(N2CC3(CC3)N(C)C2=O)n1)c1cn(-c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C22H22F3N7O.C3H8/c1-14(17-11-31(13-27-17)16-5-3-15(4-6-16)22(23,24)25)28-19-26-10-7-18(29-19)32-12-21(8-9-21)30(2)20(32)33;1-3-2/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,26,28,29);3H2,1-2H3/t14-;/m0./s1
InChIKeyGYWQHWHZKZQWMC-UQKRIMTDSA-N
MW501.56 g/mol
LogP5.67
Rot. Bonds5

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

4-methyl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one;propane (PubChem CID 145372302) has the molecular formula C25H30F3N7O and a molecular weight of 501.56 g/mol. Its IUPAC name is 4-methyl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one;propane.

Molecular Properties

Compound Name4-methyl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one;propane
PubChem CID145372302
Molecular FormulaC25H30F3N7O
Molecular Weight501.56 g/mol
Exact Mass501.25
IUPAC Name4-methyl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one;propane
SMILESCCC.C[C@H](Nc1nccc(N2CC3(CC3)N(C)C2=O)n1)c1cn(-c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C22H22F3N7O.C3H8/c1-14(17-11-31(13-27-17)16-5-3-15(4-6-16)22(23,24)25)28-19-26-10-7-18(29-19)32-12-21(8-9-21)30(2)20(32)33;1-3-2/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,26,28,29);3H2,1-2H3/t14-;/m0./s1
InChIKeyGYWQHWHZKZQWMC-UQKRIMTDSA-N
XLogP5.67
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methyl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one;propane?
The IUPAC name of 4-methyl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one;propane (CID 145372302) is 4-methyl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one;propane.
What is the SMILES notation for 4-methyl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one;propane?
The canonical SMILES for 4-methyl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one;propane is CCC.C[C@H](Nc1nccc(N2CC3(CC3)N(C)C2=O)n1)c1cn(-c2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 4-methyl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one;propane?
The InChIKey is GYWQHWHZKZQWMC-UQKRIMTDSA-N. The full InChI is InChI=1S/C22H22F3N7O.C3H8/c1-14(17-11-31(13-27-17)16-5-3-15(4-6-16)22(23,24)25)28-19-26-10-7-18(29-19)32-12-21(8-9-21)30(2)20(32)33;1-3-2/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,26,28,29);3H2,1-2H3/t14-;/m0./s1.
What are the key properties of 4-methyl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one;propane?
4-methyl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one;propane has a molecular weight of 501.56 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one;propane is sourced from PubChem (CID 145372302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).