3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile;(5S,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;trans-(1R,2R)-N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylcyclopropane-1-carboxamide

C107H96Cl2N18O6S — CID 162204753

IUPAC3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile;(5S,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;trans-(1R,2R)-N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESCN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3nccnc3C#N)cs2)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cccc(Cl)c3)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cccc(Cl)c3)c2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C32H28N4O2.2C26H25ClN4O.C23H18N6O2S/c33-31-35-32(24-12-6-2-7-13-24,25-14-8-3-9-15-25)30(38)36(31)21-22-16-18-26(19-17-22)34-29(37)28-20-27(28)23-10-4-1-5-11-23;2*1-26(20-12-13-29-22(15-20)19-4-3-5-21(27)14-19)23(24(32)31(2)25(28)30-26)18-10-8-17(9-11-18)16-6-7-16;1-23(18-10-15(12-32-18)20-16(11-24)26-6-7-27-20)19(21(30)29(2)22(25)28-23)14-3-4-17-13(9-14)5-8-31-17/h1-19,27-28H,20-21H2,(H2,33,35)(H,34,37);2*3-5,8-16,23H,6-7H2,1-2H3,(H2,28,30);3-10,12,19H,1-2H3,(H2,25,28)/t27-,28+;23-,26+;23-,26-;19?,23-/m0011/s1
InChIKeyZSARKSYJRVQUSW-GZWBIZEISA-N
MW1833.04 g/mol
LogP18.77
Rot. Bonds18

About 3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile;(5S,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;trans-(1R,2R)-N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylcyclopropane-1-carboxamide

3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile;(5S,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;trans-(1R,2R)-N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 162204753) has the molecular formula C107H96Cl2N18O6S and a molecular weight of 1833.04 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile;(5S,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;trans-(1R,2R)-N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile;(5S,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;trans-(1R,2R)-N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID162204753
Molecular FormulaC107H96Cl2N18O6S
Molecular Weight1833.04 g/mol
Exact Mass1830.69
IUPAC Name3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile;(5S,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;trans-(1R,2R)-N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESCN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3nccnc3C#N)cs2)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cccc(Cl)c3)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cccc(Cl)c3)c2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C32H28N4O2.2C26H25ClN4O.C23H18N6O2S/c33-31-35-32(24-12-6-2-7-13-24,25-14-8-3-9-15-25)30(38)36(31)21-22-16-18-26(19-17-22)34-29(37)28-20-27(28)23-10-4-1-5-11-23;2*1-26(20-12-13-29-22(15-20)19-4-3-5-21(27)14-19)23(24(32)31(2)25(28)30-26)18-10-8-17(9-11-18)16-6-7-16;1-23(18-10-15(12-32-18)20-16(11-24)26-6-7-27-20)19(21(30)29(2)22(25)28-23)14-3-4-17-13(9-14)5-8-31-17/h1-19,27-28H,20-21H2,(H2,33,35)(H,34,37);2*3-5,8-16,23H,6-7H2,1-2H3,(H2,28,30);3-10,12,19H,1-2H3,(H2,25,28)/t27-,28+;23-,26+;23-,26-;19?,23-/m0011/s1
InChIKeyZSARKSYJRVQUSW-GZWBIZEISA-N
XLogP18.77
TPSA352.35 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001833.04
LogP ≤ 518.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze 3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile;(5S,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;trans-(1R,2R)-N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile;(5S,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;trans-(1R,2R)-N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of 3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile;(5S,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;trans-(1R,2R)-N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylcyclopropane-1-carboxamide (CID 162204753) is 3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile;(5S,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;trans-(1R,2R)-N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for 3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile;(5S,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;trans-(1R,2R)-N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for 3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile;(5S,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;trans-(1R,2R)-N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylcyclopropane-1-carboxamide is CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3nccnc3C#N)cs2)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cccc(Cl)c3)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cccc(Cl)c3)c2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1.
What is the InChIKey of 3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile;(5S,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;trans-(1R,2R)-N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is ZSARKSYJRVQUSW-GZWBIZEISA-N. The full InChI is InChI=1S/C32H28N4O2.2C26H25ClN4O.C23H18N6O2S/c33-31-35-32(24-12-6-2-7-13-24,25-14-8-3-9-15-25)30(38)36(31)21-22-16-18-26(19-17-22)34-29(37)28-20-27(28)23-10-4-1-5-11-23;2*1-26(20-12-13-29-22(15-20)19-4-3-5-21(27)14-19)23(24(32)31(2)25(28)30-26)18-10-8-17(9-11-18)16-6-7-16;1-23(18-10-15(12-32-18)20-16(11-24)26-6-7-27-20)19(21(30)29(2)22(25)28-23)14-3-4-17-13(9-14)5-8-31-17/h1-19,27-28H,20-21H2,(H2,33,35)(H,34,37);2*3-5,8-16,23H,6-7H2,1-2H3,(H2,28,30);3-10,12,19H,1-2H3,(H2,25,28)/t27-,28+;23-,26+;23-,26-;19?,23-/m0011/s1.
What are the key properties of 3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile;(5S,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;trans-(1R,2R)-N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile;(5S,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;trans-(1R,2R)-N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 1833.04 g/mol, XLogP of 18.77, 18 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazine-2-carbonitrile;(5S,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(3-chlorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;trans-(1R,2R)-N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 162204753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).