3-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-cyclohexylurea;4-[[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]methyl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one

C105H111ClFN21O8S4 — CID 160947708

IUPAC3-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-cyclohexylurea;4-[[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]methyl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C(C)(c2cccc(-c3cc(Cl)ccc3CNC(=O)NC3CCCCC3)c2)N=C1N.CN1C(=O)C(c2ccc3c(c2)OCO3)[C@@](C)(c2cc(-c3cc(F)cc(C#N)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cccc(N4CCCC4)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(Cc3ccc(C#N)cc3)cs2)N=C1N.CN1C(=O)[C@@H](C2CC2)[C@@](C)(c2ccc(-c3cccnc3)s2)N=C1N
InChIInChI=1S/C25H30ClN5O2.C24H19FN4O3S.C20H24N4OS.C18H20N4OS.C18H18N4OS/c1-25(22(32)31(2)23(27)30-25)18-8-6-7-16(13-18)21-14-19(26)12-11-17(21)15-28-24(33)29-20-9-4-3-5-10-20;1-24(20-9-16(11-33-20)15-5-13(10-26)6-17(25)7-15)21(22(30)29(2)23(27)28-24)14-3-4-18-19(8-14)32-12-31-18;1-20(12-18(25)23(2)19(21)22-20)17-11-15(13-26-17)14-6-5-7-16(10-14)24-8-3-4-9-24;1-18(14-8-7-13(24-14)12-4-3-9-20-10-12)15(11-5-6-11)16(23)22(2)17(19)21-18;1-18(9-16(23)22(2)17(20)21-18)15-8-14(11-24-15)7-12-3-5-13(10-19)6-4-12/h6-8,11-14,20H,3-5,9-10,15H2,1-2H3,(H2,27,30)(H2,28,29,33);3-9,11,21H,12H2,1-2H3,(H2,27,28);5-7,10-11,13H,3-4,8-9,12H2,1-2H3,(H2,21,22);3-4,7-11,15H,5-6H2,1-2H3,(H2,19,21);3-6,8,11H,7,9H2,1-2H3,(H2,20,21)/t;21?,24-;20-;15-,18-;18-/m.1010/s1
InChIKeySVIIUXCCONLQAO-QCIASTAQSA-N
MW1977.90 g/mol
LogP16.93
Rot. Bonds17

About 3-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-cyclohexylurea;4-[[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]methyl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one

3-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-cyclohexylurea;4-[[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]methyl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 160947708) has the molecular formula C105H111ClFN21O8S4 and a molecular weight of 1977.90 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-cyclohexylurea;4-[[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]methyl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-cyclohexylurea;4-[[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]methyl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID160947708
Molecular FormulaC105H111ClFN21O8S4
Molecular Weight1977.90 g/mol
Exact Mass1975.75
IUPAC Name3-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-cyclohexylurea;4-[[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]methyl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C(C)(c2cccc(-c3cc(Cl)ccc3CNC(=O)NC3CCCCC3)c2)N=C1N.CN1C(=O)C(c2ccc3c(c2)OCO3)[C@@](C)(c2cc(-c3cc(F)cc(C#N)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cccc(N4CCCC4)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(Cc3ccc(C#N)cc3)cs2)N=C1N.CN1C(=O)[C@@H](C2CC2)[C@@](C)(c2ccc(-c3cccnc3)s2)N=C1N
InChIInChI=1S/C25H30ClN5O2.C24H19FN4O3S.C20H24N4OS.C18H20N4OS.C18H18N4OS/c1-25(22(32)31(2)23(27)30-25)18-8-6-7-16(13-18)21-14-19(26)12-11-17(21)15-28-24(33)29-20-9-4-3-5-10-20;1-24(20-9-16(11-33-20)15-5-13(10-26)6-17(25)7-15)21(22(30)29(2)23(27)28-24)14-3-4-18-19(8-14)32-12-31-18;1-20(12-18(25)23(2)19(21)22-20)17-11-15(13-26-17)14-6-5-7-16(10-14)24-8-3-4-9-24;1-18(14-8-7-13(24-14)12-4-3-9-20-10-12)15(11-5-6-11)16(23)22(2)17(19)21-18;1-18(9-16(23)22(2)17(20)21-18)15-8-14(11-24-15)7-12-3-5-13(10-19)6-4-12/h6-8,11-14,20H,3-5,9-10,15H2,1-2H3,(H2,27,30)(H2,28,29,33);3-9,11,21H,12H2,1-2H3,(H2,27,28);5-7,10-11,13H,3-4,8-9,12H2,1-2H3,(H2,21,22);3-4,7-11,15H,5-6H2,1-2H3,(H2,19,21);3-6,8,11H,7,9H2,1-2H3,(H2,20,21)/t;21?,24-;20-;15-,18-;18-/m.1010/s1
InChIKeySVIIUXCCONLQAO-QCIASTAQSA-N
XLogP16.93
TPSA416.75 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001977.90
LogP ≤ 516.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Analyze 3-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-cyclohexylurea;4-[[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]methyl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-cyclohexylurea;4-[[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]methyl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of 3-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-cyclohexylurea;4-[[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]methyl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one (CID 160947708) is 3-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-cyclohexylurea;4-[[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]methyl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for 3-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-cyclohexylurea;4-[[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]methyl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for 3-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-cyclohexylurea;4-[[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]methyl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one is CN1C(=O)C(C)(c2cccc(-c3cc(Cl)ccc3CNC(=O)NC3CCCCC3)c2)N=C1N.CN1C(=O)C(c2ccc3c(c2)OCO3)[C@@](C)(c2cc(-c3cc(F)cc(C#N)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cccc(N4CCCC4)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(Cc3ccc(C#N)cc3)cs2)N=C1N.CN1C(=O)[C@@H](C2CC2)[C@@](C)(c2ccc(-c3cccnc3)s2)N=C1N.
What is the InChIKey of 3-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-cyclohexylurea;4-[[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]methyl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is SVIIUXCCONLQAO-QCIASTAQSA-N. The full InChI is InChI=1S/C25H30ClN5O2.C24H19FN4O3S.C20H24N4OS.C18H20N4OS.C18H18N4OS/c1-25(22(32)31(2)23(27)30-25)18-8-6-7-16(13-18)21-14-19(26)12-11-17(21)15-28-24(33)29-20-9-4-3-5-10-20;1-24(20-9-16(11-33-20)15-5-13(10-26)6-17(25)7-15)21(22(30)29(2)23(27)28-24)14-3-4-18-19(8-14)32-12-31-18;1-20(12-18(25)23(2)19(21)22-20)17-11-15(13-26-17)14-6-5-7-16(10-14)24-8-3-4-9-24;1-18(14-8-7-13(24-14)12-4-3-9-20-10-12)15(11-5-6-11)16(23)22(2)17(19)21-18;1-18(9-16(23)22(2)17(20)21-18)15-8-14(11-24-15)7-12-3-5-13(10-19)6-4-12/h6-8,11-14,20H,3-5,9-10,15H2,1-2H3,(H2,27,30)(H2,28,29,33);3-9,11,21H,12H2,1-2H3,(H2,27,28);5-7,10-11,13H,3-4,8-9,12H2,1-2H3,(H2,21,22);3-4,7-11,15H,5-6H2,1-2H3,(H2,19,21);3-6,8,11H,7,9H2,1-2H3,(H2,20,21)/t;21?,24-;20-;15-,18-;18-/m.1010/s1.
What are the key properties of 3-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-cyclohexylurea;4-[[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]methyl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one?
3-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-cyclohexylurea;4-[[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]methyl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 1977.90 g/mol, XLogP of 16.93, 17 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-cyclohexylurea;4-[[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]methyl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 160947708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).