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

C109H108F2N22O10S2 — CID 161196123

IUPAC3-[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
SMILESCN1C(=O)C(C)(c2ccnc(-c3cccc(C#N)c3)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cc(F)cc(C#N)c3)c2)N=C1N.COC(=O)c1sccc1S(=O)(=O)N1CCCC([C@]2(C)CC(=O)N(C)C(N)=N2)C1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCNC(=O)Cc1cccnc1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C27H24FN5O.C26H27N5O2.C22H18FN3O.C17H15N5O.C17H24N4O5S2/c1-27(21-9-10-31-23(14-21)20-11-16(15-29)12-22(28)13-20)24(25(34)33(2)26(30)32-27)19-7-5-18(6-8-19)17-3-4-17;27-25-30-26(21-11-3-1-4-12-21,22-13-5-2-6-14-22)24(33)31(25)17-8-7-16-29-23(32)18-20-10-9-15-28-19-20;23-19-13-11-16(12-14-19)15-26-20(27)22(25-21(26)24,17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-17(15(23)22(2)16(19)21-17)13-6-7-20-14(9-13)12-5-3-4-11(8-12)10-18;1-17(9-13(22)20(2)16(18)19-17)11-5-4-7-21(10-11)28(24,25)12-6-8-27-14(12)15(23)26-3/h5-14,17,24H,3-4H2,1-2H3,(H2,30,32);1-6,9-15,19H,7-8,16-18H2,(H2,27,30)(H,29,32);1-14H,15H2,(H2,24,25);3-9H,1-2H3,(H2,19,21);6,8,11H,4-5,7,9-10H2,1-3H3,(H2,18,19)/t24-,27+;;;;11?,17-/m0...0/s1
InChIKeyUUJAWSNLFKPKBK-PSPICFALSA-N
MW1988.34 g/mol
LogP12.96
Rot. Bonds23

About 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

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 (PubChem CID 161196123) has the molecular formula C109H108F2N22O10S2 and a molecular weight of 1988.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID161196123
Molecular FormulaC109H108F2N22O10S2
Molecular Weight1988.34 g/mol
Exact Mass1986.80
IUPAC Name3-[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
SMILESCN1C(=O)C(C)(c2ccnc(-c3cccc(C#N)c3)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cc(F)cc(C#N)c3)c2)N=C1N.COC(=O)c1sccc1S(=O)(=O)N1CCCC([C@]2(C)CC(=O)N(C)C(N)=N2)C1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCNC(=O)Cc1cccnc1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C27H24FN5O.C26H27N5O2.C22H18FN3O.C17H15N5O.C17H24N4O5S2/c1-27(21-9-10-31-23(14-21)20-11-16(15-29)12-22(28)13-20)24(25(34)33(2)26(30)32-27)19-7-5-18(6-8-19)17-3-4-17;27-25-30-26(21-11-3-1-4-12-21,22-13-5-2-6-14-22)24(33)31(25)17-8-7-16-29-23(32)18-20-10-9-15-28-19-20;23-19-13-11-16(12-14-19)15-26-20(27)22(25-21(26)24,17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-17(15(23)22(2)16(19)21-17)13-6-7-20-14(9-13)12-5-3-4-11(8-12)10-18;1-17(9-13(22)20(2)16(18)19-17)11-5-4-7-21(10-11)28(24,25)12-6-8-27-14(12)15(23)26-3/h5-14,17,24H,3-4H2,1-2H3,(H2,30,32);1-6,9-15,19H,7-8,16-18H2,(H2,27,30)(H,29,32);1-14H,15H2,(H2,24,25);3-9H,1-2H3,(H2,19,21);6,8,11H,4-5,7,9-10H2,1-3H3,(H2,18,19)/t24-,27+;;;;11?,17-/m0...0/s1
InChIKeyUUJAWSNLFKPKBK-PSPICFALSA-N
XLogP12.96
TPSA472.48 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001988.34
LogP ≤ 512.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)C(C)(c2ccnc(-c3cccc(C#N)c3)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cc(F)cc(C#N)c3)c2)N=C1N.COC(=O)c1sccc1S(=O)(=O)N1CCCC([C@]2(C)CC(=O)N(C)C(N)=N2)C1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCNC(=O)Cc1cccnc1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is UUJAWSNLFKPKBK-PSPICFALSA-N. The full InChI is InChI=1S/C27H24FN5O.C26H27N5O2.C22H18FN3O.C17H15N5O.C17H24N4O5S2/c1-27(21-9-10-31-23(14-21)20-11-16(15-29)12-22(28)13-20)24(25(34)33(2)26(30)32-27)19-7-5-18(6-8-19)17-3-4-17;27-25-30-26(21-11-3-1-4-12-21,22-13-5-2-6-14-22)24(33)31(25)17-8-7-16-29-23(32)18-20-10-9-15-28-19-20;23-19-13-11-16(12-14-19)15-26-20(27)22(25-21(26)24,17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-17(15(23)22(2)16(19)21-17)13-6-7-20-14(9-13)12-5-3-4-11(8-12)10-18;1-17(9-13(22)20(2)16(18)19-17)11-5-4-7-21(10-11)28(24,25)12-6-8-27-14(12)15(23)26-3/h5-14,17,24H,3-4H2,1-2H3,(H2,30,32);1-6,9-15,19H,7-8,16-18H2,(H2,27,30)(H,29,32);1-14H,15H2,(H2,24,25);3-9H,1-2H3,(H2,19,21);6,8,11H,4-5,7,9-10H2,1-3H3,(H2,18,19)/t24-,27+;;;;11?,17-/m0...0/s1.
What are the key properties of 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?
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 has a molecular weight of 1988.34 g/mol, XLogP of 12.96, 23 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161196123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).