(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile

C96H90F8N18O4S4 — CID 161220481

IUPAC(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
SMILESCN1C(=O)[C@@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3cncc(F)c3)cs2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cc(-c3cncc(F)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3cncc(F)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cc(-c3cncc(F)c3)cs2)N=C1N
InChIInChI=1S/2C25H24FN5OS.2C23H21F3N4OS/c2*1-24(2,14-27)18-7-5-15(6-8-18)21-22(32)31(4)23(28)30-25(21,3)20-10-17(13-33-20)16-9-19(26)12-29-11-16;2*1-22(18-9-15(12-32-18)14-8-17(24)11-28-10-14)19(20(31)30(3)21(27)29-22)13-4-6-16(7-5-13)23(2,25)26/h2*5-13,21H,1-4H3,(H2,28,30);2*4-12,19H,1-3H3,(H2,27,29)/t21-,25+;21-,25-;19-,22+;19-,22-/m0101/s1
InChIKeyUXKXKVMMGREULP-JSWXGIKQSA-N
MW1840.15 g/mol
LogP18.77
Rot. Bonds16

About (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile

(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile (PubChem CID 161220481) has the molecular formula C96H90F8N18O4S4 and a molecular weight of 1840.15 g/mol. Its IUPAC name is (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
PubChem CID161220481
Molecular FormulaC96H90F8N18O4S4
Molecular Weight1840.15 g/mol
Exact Mass1838.61
IUPAC Name(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
SMILESCN1C(=O)[C@@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3cncc(F)c3)cs2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cc(-c3cncc(F)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3cncc(F)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cc(-c3cncc(F)c3)cs2)N=C1N
InChIInChI=1S/2C25H24FN5OS.2C23H21F3N4OS/c2*1-24(2,14-27)18-7-5-15(6-8-18)21-22(32)31(4)23(28)30-25(21,3)20-10-17(13-33-20)16-9-19(26)12-29-11-16;2*1-22(18-9-15(12-32-18)14-8-17(24)11-28-10-14)19(20(31)30(3)21(27)29-22)13-4-6-16(7-5-13)23(2,25)26/h2*5-13,21H,1-4H3,(H2,28,30);2*4-12,19H,1-3H3,(H2,27,29)/t21-,25+;21-,25-;19-,22+;19-,22-/m0101/s1
InChIKeyUXKXKVMMGREULP-JSWXGIKQSA-N
XLogP18.77
TPSA333.90 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001840.15
LogP ≤ 518.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
CID 59387029
2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
CID 70304238
(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-1,4-dimethyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]acetamide;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
CID 157641152
(6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S,5S)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
CID 158607005
(6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S,5S)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;3-[5-[(4S)-3-[4-(1-cyanocyclobutyl)phenyl]-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-2-yl]benzonitrile
CID 159748459
3-[5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-methyl-4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1-ethyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[(4-methylphenyl)methyl]-5,5-diphenylimidazol-4-one
CID 161805389
2-[4-[(4S,5R)-2-amino-4-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
CID 157308091
5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;3-[3-[(4S,5R)-2-amino-5-ethyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;(5S,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one
CID 158054195
2-amino-5-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-5-phenylimidazol-4-one;2-amino-5-cyclopropyl-3-methyl-5-[3-(2-methyl-4-pyridinyl)phenyl]imidazol-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-thiophen-2-yl-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-thiophen-2-yl-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one
CID 159054735
(7aR)-2-amino-6-benzoyl-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-6-(3,5-difluorobenzoyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
CID 159486042
3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-4-fluorobenzonitrile;5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(3S)-2'-amino-3'-methyl-5-pyridin-3-ylspiro[1,2-dihydroindene-3,6'-5H-pyrimidine]-4'-one
CID 160793246
(6S)-2-amino-6-(1-benzylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-tert-butylphenyl)-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[3-(3-fluorophenyl)propyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 160941505

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?
The IUPAC name of (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile (CID 161220481) is (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile is CN1C(=O)[C@@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3cncc(F)c3)cs2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cc(-c3cncc(F)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3cncc(F)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cc(-c3cncc(F)c3)cs2)N=C1N.
What is the InChIKey of (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?
The InChIKey is UXKXKVMMGREULP-JSWXGIKQSA-N. The full InChI is InChI=1S/2C25H24FN5OS.2C23H21F3N4OS/c2*1-24(2,14-27)18-7-5-15(6-8-18)21-22(32)31(4)23(28)30-25(21,3)20-10-17(13-33-20)16-9-19(26)12-29-11-16;2*1-22(18-9-15(12-32-18)14-8-17(24)11-28-10-14)19(20(31)30(3)21(27)29-22)13-4-6-16(7-5-13)23(2,25)26/h2*5-13,21H,1-4H3,(H2,28,30);2*4-12,19H,1-3H3,(H2,27,29)/t21-,25+;21-,25-;19-,22+;19-,22-/m0101/s1.
What are the key properties of (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?
(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 1840.15 g/mol, XLogP of 18.77, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 161220481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).