(5S)-4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one;(7S)-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;(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

C73H82F9N21O3 — CID 158898938

IUPAC(5S)-4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one;(7S)-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;(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)N(C)C12CC2.CC(C)[C@@H]1N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)C(=O)NC1(C)C.CC(C)[C@@H]1N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)C(=O)NC12CC2
InChIInChI=1S/C25H28F3N7O.C24H26F3N7O.C24H28F3N7O/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;1-14(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;1-14(2)20-23(4,5)32-22(35)34(20)19-10-11-28-21(31-19)30-15(3)18-12-33(13-29-18)17-8-6-16(7-9-17)24(25,26)27/h5-9,12-16,21H,10-11H2,1-4H3,(H,29,31,32);4-8,11-15,20H,9-10H2,1-3H3,(H,32,35)(H,28,30,31);6-15,20H,1-5H3,(H,32,35)(H,28,30,31)/t16-,21-;2*15-,20-/m000/s1
InChIKeyJFEKSLHWXQFCQF-FPFFNDMASA-N
MW1472.58 g/mol
LogP15.41
Rot. Bonds18

About (5S)-4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one;(7S)-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;(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

(5S)-4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one;(7S)-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;(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 158898938) has the molecular formula C73H82F9N21O3 and a molecular weight of 1472.58 g/mol. Its IUPAC name is (5S)-4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one;(7S)-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;(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(5S)-4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one;(7S)-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;(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 CID158898938
Molecular FormulaC73H82F9N21O3
Molecular Weight1472.58 g/mol
Exact Mass1471.68
IUPAC Name(5S)-4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one;(7S)-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;(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)N(C)C12CC2.CC(C)[C@@H]1N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)C(=O)NC1(C)C.CC(C)[C@@H]1N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)C(=O)NC12CC2
InChIInChI=1S/C25H28F3N7O.C24H26F3N7O.C24H28F3N7O/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;1-14(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;1-14(2)20-23(4,5)32-22(35)34(20)19-10-11-28-21(31-19)30-15(3)18-12-33(13-29-18)17-8-6-16(7-9-17)24(25,26)27/h5-9,12-16,21H,10-11H2,1-4H3,(H,29,31,32);4-8,11-15,20H,9-10H2,1-3H3,(H,32,35)(H,28,30,31);6-15,20H,1-5H3,(H,32,35)(H,28,30,31)/t16-,21-;2*15-,20-/m000/s1
InChIKeyJFEKSLHWXQFCQF-FPFFNDMASA-N
XLogP15.41
TPSA255.12 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001472.58
LogP ≤ 515.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze (5S)-4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one;(7S)-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;(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 with MolForge

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Related Compounds

9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl]-7H-purin-8-one
CID 129140066
(S)-7-isopropyl-6-(2-(((S)-1-(1-(4-(trifluoromethyl)phenyl)-1H-imidazol-4-yl) ethyl)amino))-4,6-diazaspiro[2.4]hept-5-one
CID 130469574
(S)-7-isopropyl-4-methyl-6-(2-(((S)-1-(1-(4-(trifluoromethyl)phenyl)-1H-imidazole-4-yl) Ethyl)amino)-4-yl)-4,6-diazaspiro[2.4]hept-5-one
CID 130469576
(S)-5-isopropyl-4,4-dimethyl-1-(2-(((S)-1-(1-(4-(trifluoromethyl)phenyl)-1H-imidazole)-4-yl)ethyl)amino)pyrimidin-4-yl)imidazolidine-2-one
CID 130469581
4-Methyl-6-[2-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one
CID 137447481
4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one
CID 138554923
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
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 138555072
2-(benzimidazol-1-yl)-7-[5-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-2-pyridinyl]-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)purin-8-one
CID 143306646
2-(6-fluorobenzimidazol-1-yl)-6-[5-fluoro-1-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazol-2-yl]-9-(1-pyridin-3-ylethyl)-7H-purin-8-one
CID 143306757
propane;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 145372290
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

Frequently Asked Questions

What is the IUPAC name of (5S)-4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one;(7S)-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;(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 (5S)-4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one;(7S)-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;(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 158898938) is (5S)-4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one;(7S)-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;(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 (5S)-4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one;(7S)-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;(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 (5S)-4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one;(7S)-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;(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)N(C)C12CC2.CC(C)[C@@H]1N(c2ccnc(N[C@@H](C)c3cn(-c4ccc(C(F)(F)F)cc4)cn3)n2)C(=O)NC1(C)C.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 (5S)-4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one;(7S)-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;(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 JFEKSLHWXQFCQF-FPFFNDMASA-N. The full InChI is InChI=1S/C25H28F3N7O.C24H26F3N7O.C24H28F3N7O/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;1-14(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;1-14(2)20-23(4,5)32-22(35)34(20)19-10-11-28-21(31-19)30-15(3)18-12-33(13-29-18)17-8-6-16(7-9-17)24(25,26)27/h5-9,12-16,21H,10-11H2,1-4H3,(H,29,31,32);4-8,11-15,20H,9-10H2,1-3H3,(H,32,35)(H,28,30,31);6-15,20H,1-5H3,(H,32,35)(H,28,30,31)/t16-,21-;2*15-,20-/m000/s1.
What are the key properties of (5S)-4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one;(7S)-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;(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?
(5S)-4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one;(7S)-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;(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 1472.58 g/mol, XLogP of 15.41, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4,4-dimethyl-5-propan-2-yl-1-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one;(7S)-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;(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 158898938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).