(6S)-2-amino-6-(1-benzothiophen-5-yl)-3-butyl-6-methyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C98H101N19O4S2 — CID 160849213

IUPAC(6S)-2-amino-6-(1-benzothiophen-5-yl)-3-butyl-6-methyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCCCCN1C(=O)C[C@@](C)(c2ccc3sccc3c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccnc(-c3cccc(C#N)c3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc3nn(C)cc3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccnc(-c3cccc(C#N)c3)c2)N=C1N
InChIInChI=1S/2C28H29N5O.C25H22N6OS.C17H21N3OS/c2*1-27(2,3)21-11-9-19(10-12-21)24-25(34)33(5)26(30)32-28(24,4)22-13-14-31-23(16-22)20-8-6-7-18(15-20)17-29;1-25(21-11-19(14-33-21)16-6-4-5-15(9-16)12-26)22(23(32)31(3)24(27)28-25)17-7-8-20-18(10-17)13-30(2)29-20;1-3-4-8-20-15(21)11-17(2,19-16(20)18)13-5-6-14-12(10-13)7-9-22-14/h2*6-16,24H,1-5H3,(H2,30,32);4-11,13-14,22H,1-3H3,(H2,27,28);5-7,9-10H,3-4,8,11H2,1-2H3,(H2,18,19)/t24-,28+;24-,28-;22-,25-;17-/m0110/s1
InChIKeySJAQTVJBVMAAKE-FZVBRKHPSA-N
MW1673.15 g/mol
LogP16.83
Rot. Bonds13

About (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-butyl-6-methyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

(6S)-2-amino-6-(1-benzothiophen-5-yl)-3-butyl-6-methyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 160849213) has the molecular formula C98H101N19O4S2 and a molecular weight of 1673.15 g/mol. Its IUPAC name is (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-butyl-6-methyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name(6S)-2-amino-6-(1-benzothiophen-5-yl)-3-butyl-6-methyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID160849213
Molecular FormulaC98H101N19O4S2
Molecular Weight1673.15 g/mol
Exact Mass1671.77
IUPAC Name(6S)-2-amino-6-(1-benzothiophen-5-yl)-3-butyl-6-methyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCCCCN1C(=O)C[C@@](C)(c2ccc3sccc3c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccnc(-c3cccc(C#N)c3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc3nn(C)cc3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccnc(-c3cccc(C#N)c3)c2)N=C1N
InChIInChI=1S/2C28H29N5O.C25H22N6OS.C17H21N3OS/c2*1-27(2,3)21-11-9-19(10-12-21)24-25(34)33(5)26(30)32-28(24,4)22-13-14-31-23(16-22)20-8-6-7-18(15-20)17-29;1-25(21-11-19(14-33-21)16-6-4-5-15(9-16)12-26)22(23(32)31(3)24(27)28-25)17-7-8-20-18(10-17)13-30(2)29-20;1-3-4-8-20-15(21)11-17(2,19-16(20)18)13-5-6-14-12(10-13)7-9-22-14/h2*6-16,24H,1-5H3,(H2,30,32);4-11,13-14,22H,1-3H3,(H2,27,28);5-7,9-10H,3-4,8,11H2,1-2H3,(H2,18,19)/t24-,28+;24-,28-;22-,25-;17-/m0110/s1
InChIKeySJAQTVJBVMAAKE-FZVBRKHPSA-N
XLogP16.83
TPSA349.73 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001673.15
LogP ≤ 516.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-butyl-6-methyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[(4S,5R)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-(3-methylsulfinylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(4-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 157256649
(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-fluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-fluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,6-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,6-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 159514343
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59386805
3-[5-[(4S,5R)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59387059
3-[5-[(4S,5R)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59387243
3-[5-[(4S,5R)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59387715
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59388107
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59388273
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(2-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59388616
3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 68206477
3-[5-[(4S,5S)-2-amino-5-(2-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 70304615
3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 89005128

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-butyl-6-methyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-butyl-6-methyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 160849213) is (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-butyl-6-methyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-butyl-6-methyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-butyl-6-methyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CCCCN1C(=O)C[C@@](C)(c2ccc3sccc3c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccnc(-c3cccc(C#N)c3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc3nn(C)cc3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccnc(-c3cccc(C#N)c3)c2)N=C1N.
What is the InChIKey of (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-butyl-6-methyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is SJAQTVJBVMAAKE-FZVBRKHPSA-N. The full InChI is InChI=1S/2C28H29N5O.C25H22N6OS.C17H21N3OS/c2*1-27(2,3)21-11-9-19(10-12-21)24-25(34)33(5)26(30)32-28(24,4)22-13-14-31-23(16-22)20-8-6-7-18(15-20)17-29;1-25(21-11-19(14-33-21)16-6-4-5-15(9-16)12-26)22(23(32)31(3)24(27)28-25)17-7-8-20-18(10-17)13-30(2)29-20;1-3-4-8-20-15(21)11-17(2,19-16(20)18)13-5-6-14-12(10-13)7-9-22-14/h2*6-16,24H,1-5H3,(H2,30,32);4-11,13-14,22H,1-3H3,(H2,27,28);5-7,9-10H,3-4,8,11H2,1-2H3,(H2,18,19)/t24-,28+;24-,28-;22-,25-;17-/m0110/s1.
What are the key properties of (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-butyl-6-methyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
(6S)-2-amino-6-(1-benzothiophen-5-yl)-3-butyl-6-methyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 1673.15 g/mol, XLogP of 16.83, 13 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-(1-benzothiophen-5-yl)-3-butyl-6-methyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[4-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(2-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 160849213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).