(7S)-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

C24H26F3N7O — CID 130469574

IUPAC(7S)-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)[C@@H]1N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)C(=O)NC12CC2
InChIInChI=1S/C24H26F3N7O/c1-14(2)20-23(9-10-23)32-22(35)34(20)19-8-11-28-21(31-19)30-15(3)18-12-33(13-29-18)17-6-4-16(5-7-17)24(25,26)27/h4-8,11-15,20H,9-10H2,1-3H3,(H,32,35)(H,28,30,31)/t15-,20-/m0/s1
InChIKeySTETUKVAPFFLLO-YWZLYKJASA-N
MW485.51 g/mol
LogP4.94
Rot. Bonds6

About (7S)-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

(7S)-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 130469574) has the molecular formula C24H26F3N7O and a molecular weight of 485.51 g/mol. Its IUPAC name is (7S)-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 Name(7S)-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 CID130469574
Molecular FormulaC24H26F3N7O
Molecular Weight485.51 g/mol
Exact Mass485.22
IUPAC Name(7S)-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)[C@@H]1N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)C(=O)NC12CC2
InChIInChI=1S/C24H26F3N7O/c1-14(2)20-23(9-10-23)32-22(35)34(20)19-8-11-28-21(31-19)30-15(3)18-12-33(13-29-18)17-6-4-16(5-7-17)24(25,26)27/h4-8,11-15,20H,9-10H2,1-3H3,(H,32,35)(H,28,30,31)/t15-,20-/m0/s1
InChIKeySTETUKVAPFFLLO-YWZLYKJASA-N
XLogP4.94
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)carbonyl)phenyl)-5-fluoro-4-(2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl)pyrimidin-2-amine
CID 16113377
2,4-Disubstituted Pyrimidine 2c
CID 5329416
2-(3-Fluorophenyl)-N-{2-[2-(1h-Imidazol-1-Yl)pyrimidin-4-Yl]ethyl}ethanamine
CID 118656528
3-(3-Fluorophenyl)-N-{2-[2-(1h-Imidazol-1-Yl)pyrimidin-4-Yl]ethyl}propan-1-Amine
CID 118656529
1-[4-[8-Amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121596789
4-(2-Fluorophenyl)-12-(pyridin-4-ylmethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 9976743
N-((6S,9R)-6-(2,3-difluorophenyl)-3-isopropyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11606400
(S)-1-ethyl-3-(1-(2-(1-phenylethylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-5-yl)imidazolidin-2-one
CID 18342784
N-((R)-1-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)pyrrolidin-3-yl)acetamide
CID 44578693
N-((6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 54580803
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-[(1R)-1-phenylethyl]-7H-purin-8-one
CID 54754557
(4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 90454349

Frequently Asked Questions

What is the IUPAC name of (7S)-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 (7S)-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 130469574) is (7S)-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 (7S)-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 (7S)-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)[C@@H]1N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)C(=O)NC12CC2.
What is the InChIKey of (7S)-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 STETUKVAPFFLLO-YWZLYKJASA-N. The full InChI is InChI=1S/C24H26F3N7O/c1-14(2)20-23(9-10-23)32-22(35)34(20)19-8-11-28-21(31-19)30-15(3)18-12-33(13-29-18)17-6-4-16(5-7-17)24(25,26)27/h4-8,11-15,20H,9-10H2,1-3H3,(H,32,35)(H,28,30,31)/t15-,20-/m0/s1.
What are the key properties of (7S)-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?
(7S)-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 485.51 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-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 130469574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).