(5R,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4R)-3-bromo-6-imino-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,4-dimethyl-3-(4-propan-2-ylphenyl)-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]piperidin-2-one;(4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one

C98H95BrN14O6S4 — CID 162206750

IUPAC(5R,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4R)-3-bromo-6-imino-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,4-dimethyl-3-(4-propan-2-ylphenyl)-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]piperidin-2-one;(4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one
SMILESCC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc4c(c3)CCO4)c2)c1.[H]/N=C1/C[C@](C)(c2cc(-c3cc(C#CC)ncn3)cs2)[C@@H](c2ccc(C(C)C)cc2)C(=O)N1C.[H]/N=C1/C[C@](C)(c2cc(-c3cncc(C#CC)c3)cs2)C(c2ccc(OC)cc2)C(=O)N1C.[H]/N=C1/C[C@](C)(c2cc(-c3cncc(C#CC)c3)cs2)[C@@H](Br)C(=O)N1C
InChIInChI=1S/C27H28N4OS.C26H24N4O2S.C26H25N3O2S.C19H18BrN3OS/c1-6-7-21-13-22(30-16-29-21)20-12-23(33-15-20)27(4)14-24(28)31(5)26(32)25(27)19-10-8-18(9-11-19)17(2)3;1-4-5-16-10-19(14-28-13-16)20-12-22(33-15-20)26(2)23(24(31)30(3)25(27)29-26)18-6-7-21-17(11-18)8-9-32-21;1-5-6-17-11-19(15-28-14-17)20-12-22(32-16-20)26(2)13-23(27)29(3)25(30)24(26)18-7-9-21(31-4)10-8-18;1-4-5-12-6-13(10-22-9-12)14-7-15(25-11-14)19(2)8-16(21)23(3)18(24)17(19)20/h8-13,15-17,25,28H,14H2,1-5H3;6-7,10-15,23H,8-9H2,1-3H3,(H2,27,29);7-12,14-16,24,27H,13H2,1-4H3;6-7,9-11,17,21H,8H2,1-3H3/b28-24-;;27-23-;21-16-/t25-,27+;23-,26+;24?,26-;17-,19+/m0010/s1
InChIKeyZSHGPDFBACOOOV-BAICRHQLSA-N
MW1773.10 g/mol
LogP18.60
Rot. Bonds13

About (5R,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4R)-3-bromo-6-imino-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,4-dimethyl-3-(4-propan-2-ylphenyl)-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]piperidin-2-one;(4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one

(5R,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4R)-3-bromo-6-imino-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,4-dimethyl-3-(4-propan-2-ylphenyl)-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]piperidin-2-one;(4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one (PubChem CID 162206750) has the molecular formula C98H95BrN14O6S4 and a molecular weight of 1773.10 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4R)-3-bromo-6-imino-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,4-dimethyl-3-(4-propan-2-ylphenyl)-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]piperidin-2-one;(4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4R)-3-bromo-6-imino-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,4-dimethyl-3-(4-propan-2-ylphenyl)-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]piperidin-2-one;(4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one
PubChem CID162206750
Molecular FormulaC98H95BrN14O6S4
Molecular Weight1773.10 g/mol
Exact Mass1770.56
IUPAC Name(5R,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4R)-3-bromo-6-imino-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,4-dimethyl-3-(4-propan-2-ylphenyl)-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]piperidin-2-one;(4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one
SMILESCC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc4c(c3)CCO4)c2)c1.[H]/N=C1/C[C@](C)(c2cc(-c3cc(C#CC)ncn3)cs2)[C@@H](c2ccc(C(C)C)cc2)C(=O)N1C.[H]/N=C1/C[C@](C)(c2cc(-c3cncc(C#CC)c3)cs2)C(c2ccc(OC)cc2)C(=O)N1C.[H]/N=C1/C[C@](C)(c2cc(-c3cncc(C#CC)c3)cs2)[C@@H](Br)C(=O)N1C
InChIInChI=1S/C27H28N4OS.C26H24N4O2S.C26H25N3O2S.C19H18BrN3OS/c1-6-7-21-13-22(30-16-29-21)20-12-23(33-15-20)27(4)14-24(28)31(5)26(32)25(27)19-10-8-18(9-11-19)17(2)3;1-4-5-16-10-19(14-28-13-16)20-12-22(33-15-20)26(2)23(24(31)30(3)25(27)29-26)18-6-7-21-17(11-18)8-9-32-21;1-5-6-17-11-19(15-28-14-17)20-12-22(32-16-20)26(2)13-23(27)29(3)25(30)24(26)18-7-9-21(31-4)10-8-18;1-4-5-12-6-13(10-22-9-12)14-7-15(25-11-14)19(2)8-16(21)23(3)18(24)17(19)20/h8-13,15-17,25,28H,14H2,1-5H3;6-7,10-15,23H,8-9H2,1-3H3,(H2,27,29);7-12,14-16,24,27H,13H2,1-4H3;6-7,9-11,17,21H,8H2,1-3H3/b28-24-;;27-23-;21-16-/t25-,27+;23-,26+;24?,26-;17-,19+/m0010/s1
InChIKeyZSHGPDFBACOOOV-BAICRHQLSA-N
XLogP18.60
TPSA274.08 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001773.10
LogP ≤ 518.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5R,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4R)-3-bromo-6-imino-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,4-dimethyl-3-(4-propan-2-ylphenyl)-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]piperidin-2-one;(4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4R)-3-bromo-6-imino-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,4-dimethyl-3-(4-propan-2-ylphenyl)-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]piperidin-2-one;(4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one?
The IUPAC name of (5R,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4R)-3-bromo-6-imino-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,4-dimethyl-3-(4-propan-2-ylphenyl)-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]piperidin-2-one;(4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one (CID 162206750) is (5R,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4R)-3-bromo-6-imino-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,4-dimethyl-3-(4-propan-2-ylphenyl)-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]piperidin-2-one;(4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one.
What is the SMILES notation for (5R,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4R)-3-bromo-6-imino-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,4-dimethyl-3-(4-propan-2-ylphenyl)-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]piperidin-2-one;(4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one?
The canonical SMILES for (5R,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4R)-3-bromo-6-imino-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,4-dimethyl-3-(4-propan-2-ylphenyl)-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]piperidin-2-one;(4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one is CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc4c(c3)CCO4)c2)c1.[H]/N=C1/C[C@](C)(c2cc(-c3cc(C#CC)ncn3)cs2)[C@@H](c2ccc(C(C)C)cc2)C(=O)N1C.[H]/N=C1/C[C@](C)(c2cc(-c3cncc(C#CC)c3)cs2)C(c2ccc(OC)cc2)C(=O)N1C.[H]/N=C1/C[C@](C)(c2cc(-c3cncc(C#CC)c3)cs2)[C@@H](Br)C(=O)N1C.
What is the InChIKey of (5R,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4R)-3-bromo-6-imino-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,4-dimethyl-3-(4-propan-2-ylphenyl)-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]piperidin-2-one;(4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one?
The InChIKey is ZSHGPDFBACOOOV-BAICRHQLSA-N. The full InChI is InChI=1S/C27H28N4OS.C26H24N4O2S.C26H25N3O2S.C19H18BrN3OS/c1-6-7-21-13-22(30-16-29-21)20-12-23(33-15-20)27(4)14-24(28)31(5)26(32)25(27)19-10-8-18(9-11-19)17(2)3;1-4-5-16-10-19(14-28-13-16)20-12-22(33-15-20)26(2)23(24(31)30(3)25(27)29-26)18-6-7-21-17(11-18)8-9-32-21;1-5-6-17-11-19(15-28-14-17)20-12-22(32-16-20)26(2)13-23(27)29(3)25(30)24(26)18-7-9-21(31-4)10-8-18;1-4-5-12-6-13(10-22-9-12)14-7-15(25-11-14)19(2)8-16(21)23(3)18(24)17(19)20/h8-13,15-17,25,28H,14H2,1-5H3;6-7,10-15,23H,8-9H2,1-3H3,(H2,27,29);7-12,14-16,24,27H,13H2,1-4H3;6-7,9-11,17,21H,8H2,1-3H3/b28-24-;;27-23-;21-16-/t25-,27+;23-,26+;24?,26-;17-,19+/m0010/s1.
What are the key properties of (5R,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4R)-3-bromo-6-imino-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,4-dimethyl-3-(4-propan-2-ylphenyl)-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]piperidin-2-one;(4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one?
(5R,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4R)-3-bromo-6-imino-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,4-dimethyl-3-(4-propan-2-ylphenyl)-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]piperidin-2-one;(4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one has a molecular weight of 1773.10 g/mol, XLogP of 18.60, 13 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(3R,4R)-3-bromo-6-imino-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one;(3R,4S)-6-imino-1,4-dimethyl-3-(4-propan-2-ylphenyl)-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]piperidin-2-one;(4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-4-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]piperidin-2-one is sourced from PubChem (CID 162206750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).