(5R,6R)-2-amino-5-bromo-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2'-amino-3'-methyl-2-(5-prop-1-ynyl-3-pyridinyl)spiro[4,5-dihydrocyclopenta[b]thiophene-6,6'-5H-pyrimidine]-4'-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one

C82H82BrN17O4S4 — CID 158415972

IUPAC(5R,6R)-2-amino-5-bromo-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2'-amino-3'-methyl-2-(5-prop-1-ynyl-3-pyridinyl)spiro[4,5-dihydrocyclopenta[b]thiophene-6,6'-5H-pyrimidine]-4'-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCC#Cc1cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C(C)C)cc3)c2)ncn1.CC#Cc1cncc(-c2cc3c(s2)[C@]2(CC3)CC(=O)N(C)C(N)=N2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3Br)c2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3C)c2)c1
InChIInChI=1S/C26H27N5OS.C19H18N4OS.C19H20N4OS.C18H17BrN4OS/c1-6-7-20-13-21(29-15-28-20)19-12-22(33-14-19)26(4)23(24(32)31(5)25(27)30-26)18-10-8-17(9-11-18)16(2)3;1-3-4-12-7-14(11-21-10-12)15-8-13-5-6-19(17(13)25-15)9-16(24)23(2)18(20)22-19;1-5-6-13-7-14(10-21-9-13)15-8-16(25-11-15)19(3)12(2)17(24)23(4)18(20)22-19;1-4-5-11-6-12(9-21-8-11)13-7-14(25-10-13)18(2)15(19)16(24)23(3)17(20)22-18/h8-16,23H,1-5H3,(H2,27,30);7-8,10-11H,5-6,9H2,1-2H3,(H2,20,22);7-12H,1-4H3,(H2,20,22);6-10,15H,1-3H3,(H2,20,22)/t23-,26+;19-;12-,19-;15-,18+/m0000/s1
InChIKeyGZWZOVUJRONNJN-MZNSJBKQSA-N
MW1577.84 g/mol
LogP12.75
Rot. Bonds9

About (5R,6R)-2-amino-5-bromo-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2'-amino-3'-methyl-2-(5-prop-1-ynyl-3-pyridinyl)spiro[4,5-dihydrocyclopenta[b]thiophene-6,6'-5H-pyrimidine]-4'-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one

(5R,6R)-2-amino-5-bromo-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2'-amino-3'-methyl-2-(5-prop-1-ynyl-3-pyridinyl)spiro[4,5-dihydrocyclopenta[b]thiophene-6,6'-5H-pyrimidine]-4'-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 158415972) has the molecular formula C82H82BrN17O4S4 and a molecular weight of 1577.84 g/mol. Its IUPAC name is (5R,6R)-2-amino-5-bromo-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2'-amino-3'-methyl-2-(5-prop-1-ynyl-3-pyridinyl)spiro[4,5-dihydrocyclopenta[b]thiophene-6,6'-5H-pyrimidine]-4'-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6R)-2-amino-5-bromo-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2'-amino-3'-methyl-2-(5-prop-1-ynyl-3-pyridinyl)spiro[4,5-dihydrocyclopenta[b]thiophene-6,6'-5H-pyrimidine]-4'-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID158415972
Molecular FormulaC82H82BrN17O4S4
Molecular Weight1577.84 g/mol
Exact Mass1575.48
IUPAC Name(5R,6R)-2-amino-5-bromo-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2'-amino-3'-methyl-2-(5-prop-1-ynyl-3-pyridinyl)spiro[4,5-dihydrocyclopenta[b]thiophene-6,6'-5H-pyrimidine]-4'-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCC#Cc1cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C(C)C)cc3)c2)ncn1.CC#Cc1cncc(-c2cc3c(s2)[C@]2(CC3)CC(=O)N(C)C(N)=N2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3Br)c2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3C)c2)c1
InChIInChI=1S/C26H27N5OS.C19H18N4OS.C19H20N4OS.C18H17BrN4OS/c1-6-7-20-13-21(29-15-28-20)19-12-22(33-14-19)26(4)23(24(32)31(5)25(27)30-26)18-10-8-17(9-11-18)16(2)3;1-3-4-12-7-14(11-21-10-12)15-8-13-5-6-19(17(13)25-15)9-16(24)23(2)18(20)22-19;1-5-6-13-7-14(10-21-9-13)15-8-16(25-11-15)19(3)12(2)17(24)23(4)18(20)22-19;1-4-5-11-6-12(9-21-8-11)13-7-14(25-10-13)18(2)15(19)16(24)23(3)17(20)22-18/h8-16,23H,1-5H3,(H2,27,30);7-8,10-11H,5-6,9H2,1-2H3,(H2,20,22);7-12H,1-4H3,(H2,20,22);6-10,15H,1-3H3,(H2,20,22)/t23-,26+;19-;12-,19-;15-,18+/m0000/s1
InChIKeyGZWZOVUJRONNJN-MZNSJBKQSA-N
XLogP12.75
TPSA299.21 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001577.84
LogP ≤ 512.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (5R,6R)-2-amino-5-bromo-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2'-amino-3'-methyl-2-(5-prop-1-ynyl-3-pyridinyl)spiro[4,5-dihydrocyclopenta[b]thiophene-6,6'-5H-pyrimidine]-4'-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

(6S)-2-amino-6-[4-[5-(2-cyclopropylethynyl)-3-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[3-(3-prop-1-ynylphenyl)-1,2-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrazin-2-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 159526251

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-2-amino-5-bromo-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2'-amino-3'-methyl-2-(5-prop-1-ynyl-3-pyridinyl)spiro[4,5-dihydrocyclopenta[b]thiophene-6,6'-5H-pyrimidine]-4'-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (5R,6R)-2-amino-5-bromo-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2'-amino-3'-methyl-2-(5-prop-1-ynyl-3-pyridinyl)spiro[4,5-dihydrocyclopenta[b]thiophene-6,6'-5H-pyrimidine]-4'-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one (CID 158415972) is (5R,6R)-2-amino-5-bromo-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2'-amino-3'-methyl-2-(5-prop-1-ynyl-3-pyridinyl)spiro[4,5-dihydrocyclopenta[b]thiophene-6,6'-5H-pyrimidine]-4'-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6R)-2-amino-5-bromo-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2'-amino-3'-methyl-2-(5-prop-1-ynyl-3-pyridinyl)spiro[4,5-dihydrocyclopenta[b]thiophene-6,6'-5H-pyrimidine]-4'-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6R)-2-amino-5-bromo-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2'-amino-3'-methyl-2-(5-prop-1-ynyl-3-pyridinyl)spiro[4,5-dihydrocyclopenta[b]thiophene-6,6'-5H-pyrimidine]-4'-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one is CC#Cc1cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C(C)C)cc3)c2)ncn1.CC#Cc1cncc(-c2cc3c(s2)[C@]2(CC3)CC(=O)N(C)C(N)=N2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3Br)c2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3C)c2)c1.
What is the InChIKey of (5R,6R)-2-amino-5-bromo-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2'-amino-3'-methyl-2-(5-prop-1-ynyl-3-pyridinyl)spiro[4,5-dihydrocyclopenta[b]thiophene-6,6'-5H-pyrimidine]-4'-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is GZWZOVUJRONNJN-MZNSJBKQSA-N. The full InChI is InChI=1S/C26H27N5OS.C19H18N4OS.C19H20N4OS.C18H17BrN4OS/c1-6-7-20-13-21(29-15-28-20)19-12-22(33-14-19)26(4)23(24(32)31(5)25(27)30-26)18-10-8-17(9-11-18)16(2)3;1-3-4-12-7-14(11-21-10-12)15-8-13-5-6-19(17(13)25-15)9-16(24)23(2)18(20)22-19;1-5-6-13-7-14(10-21-9-13)15-8-16(25-11-15)19(3)12(2)17(24)23(4)18(20)22-19;1-4-5-11-6-12(9-21-8-11)13-7-14(25-10-13)18(2)15(19)16(24)23(3)17(20)22-18/h8-16,23H,1-5H3,(H2,27,30);7-8,10-11H,5-6,9H2,1-2H3,(H2,20,22);7-12H,1-4H3,(H2,20,22);6-10,15H,1-3H3,(H2,20,22)/t23-,26+;19-;12-,19-;15-,18+/m0000/s1.
What are the key properties of (5R,6R)-2-amino-5-bromo-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2'-amino-3'-methyl-2-(5-prop-1-ynyl-3-pyridinyl)spiro[4,5-dihydrocyclopenta[b]thiophene-6,6'-5H-pyrimidine]-4'-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
(5R,6R)-2-amino-5-bromo-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2'-amino-3'-methyl-2-(5-prop-1-ynyl-3-pyridinyl)spiro[4,5-dihydrocyclopenta[b]thiophene-6,6'-5H-pyrimidine]-4'-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 1577.84 g/mol, XLogP of 12.75, 9 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-2-amino-5-bromo-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2'-amino-3'-methyl-2-(5-prop-1-ynyl-3-pyridinyl)spiro[4,5-dihydrocyclopenta[b]thiophene-6,6'-5H-pyrimidine]-4'-one;(5R,6S)-2-amino-3,5,6-trimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 158415972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).