2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate

C99H101F3N16O8S3 — CID 159360173

IUPAC2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCCCCS(=O)(=O)Nc1ccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)cc1.CN1C(=O)C(C2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2ccc(F)cc2F)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc3cccc(C#N)c3s2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc(-c3cncc(F)c3)cs2)N=C1N
InChIInChI=1S/C26H28N4O3S.C25H28F2N4O3.C24H23FN4OS.C24H22N4OS/c1-2-3-18-34(32,33)29-23-16-14-20(15-17-23)19-30-24(31)26(28-25(30)27,21-10-6-4-7-11-21)22-12-8-5-9-13-22;1-25(19-9-8-18(26)14-20(19)27)21(22(32)30(2)23(28)29-25)17-10-12-31(13-11-17)24(33)34-15-16-6-4-3-5-7-16;1-24(20-10-18(13-31-20)17-9-19(25)12-27-11-17)21(22(30)29(2)23(26)28-24)16-7-5-15(6-8-16)14-3-4-14;1-24(19-12-17-4-3-5-18(13-25)21(17)30-19)20(22(29)28(2)23(26)27-24)16-10-8-15(9-11-16)14-6-7-14/h4-17,29H,2-3,18-19H2,1H3,(H2,27,28);3-9,14,17,21H,10-13,15H2,1-2H3,(H2,28,29);5-14,21H,3-4H2,1-2H3,(H2,26,28);3-5,8-12,14,20H,6-7H2,1-2H3,(H2,26,27)/t;21?,25-;21-,24+;20-,24-/m.101/s1
InChIKeyLIKZPXMMCQAWRF-GGIHCEOHSA-N
MW1796.20 g/mol
LogP16.51
Rot. Bonds20

About 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate

2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 159360173) has the molecular formula C99H101F3N16O8S3 and a molecular weight of 1796.20 g/mol. Its IUPAC name is 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID159360173
Molecular FormulaC99H101F3N16O8S3
Molecular Weight1796.20 g/mol
Exact Mass1794.71
IUPAC Name2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCCCCS(=O)(=O)Nc1ccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)cc1.CN1C(=O)C(C2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2ccc(F)cc2F)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc3cccc(C#N)c3s2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc(-c3cncc(F)c3)cs2)N=C1N
InChIInChI=1S/C26H28N4O3S.C25H28F2N4O3.C24H23FN4OS.C24H22N4OS/c1-2-3-18-34(32,33)29-23-16-14-20(15-17-23)19-30-24(31)26(28-25(30)27,21-10-6-4-7-11-21)22-12-8-5-9-13-22;1-25(19-9-8-18(26)14-20(19)27)21(22(32)30(2)23(28)29-25)17-10-12-31(13-11-17)24(33)34-15-16-6-4-3-5-7-16;1-24(20-10-18(13-31-20)17-9-19(25)12-27-11-17)21(22(30)29(2)23(26)28-24)16-7-5-15(6-8-16)14-3-4-14;1-24(19-12-17-4-3-5-18(13-25)21(17)30-19)20(22(29)28(2)23(26)27-24)16-10-8-15(9-11-16)14-6-7-14/h4-17,29H,2-3,18-19H2,1H3,(H2,27,28);3-9,14,17,21H,10-13,15H2,1-2H3,(H2,28,29);5-14,21H,3-4H2,1-2H3,(H2,26,28);3-5,8-12,14,20H,6-7H2,1-2H3,(H2,26,27)/t;21?,25-;21-,24+;20-,24-/m.101/s1
InChIKeyLIKZPXMMCQAWRF-GGIHCEOHSA-N
XLogP16.51
TPSA347.15 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001796.20
LogP ≤ 516.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;5-[3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-2-ylindol-5-yl)-5H-pyrimidin-4-one;methyl 4-[[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]methyl]benzoate;3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile
CID 157073298
4-[(4S,5S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-fluorobenzonitrile;4-[(4S,5R)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-fluorobenzonitrile;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2-methoxypyrimidin-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-pyridin-4-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-fluorobenzenesulfonamide
CID 159904998
3-[5-[(4S,5S)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]phenyl]propanenitrile;benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate
CID 160545142
3-[4-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]-5-fluorobenzonitrile;3-[4-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)-2-pyridinyl]benzonitrile;2-amino-3-[(4-fluorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-2-pyridin-3-ylacetamide;methyl 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 161196123

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate (CID 159360173) is 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate is CCCCS(=O)(=O)Nc1ccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)cc1.CN1C(=O)C(C2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2ccc(F)cc2F)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc3cccc(C#N)c3s2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc(-c3cncc(F)c3)cs2)N=C1N.
What is the InChIKey of 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is LIKZPXMMCQAWRF-GGIHCEOHSA-N. The full InChI is InChI=1S/C26H28N4O3S.C25H28F2N4O3.C24H23FN4OS.C24H22N4OS/c1-2-3-18-34(32,33)29-23-16-14-20(15-17-23)19-30-24(31)26(28-25(30)27,21-10-6-4-7-11-21)22-12-8-5-9-13-22;1-25(19-9-8-18(26)14-20(19)27)21(22(32)30(2)23(28)29-25)17-10-12-31(13-11-17)24(33)34-15-16-6-4-3-5-7-16;1-24(20-10-18(13-31-20)17-9-19(25)12-27-11-17)21(22(30)29(2)23(26)28-24)16-7-5-15(6-8-16)14-3-4-14;1-24(19-12-17-4-3-5-18(13-25)21(17)30-19)20(22(29)28(2)23(26)27-24)16-10-8-15(9-11-16)14-6-7-14/h4-17,29H,2-3,18-19H2,1H3,(H2,27,28);3-9,14,17,21H,10-13,15H2,1-2H3,(H2,28,29);5-14,21H,3-4H2,1-2H3,(H2,26,28);3-5,8-12,14,20H,6-7H2,1-2H3,(H2,26,27)/t;21?,25-;21-,24+;20-,24-/m.101/s1.
What are the key properties of 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?
2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 1796.20 g/mol, XLogP of 16.51, 20 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophene-7-carbonitrile;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]butane-1-sulfonamide;benzyl 4-[(4S)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159360173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).