(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

C90H89FN22O5S5 — CID 159526251

About (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

(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 (PubChem CID 159526251) has the molecular formula C90H89FN22O5S5 and a molecular weight of 1738.18 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159526251
• Molecular Formula: C90H89FN22O5S5
• Molecular Weight: 1738.18 g/mol
• Exact Mass: 1736.60
• IUPAC Name: (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
• SMILES: CC#Cc1cc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)ncn1.CC#Cc1cccc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)sn2)c1.CC#Cc1cncc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)n1.CC#Cc1cncc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2F)c1.CN1C(=O)C[C@@](C)(c2cc(-c3cncc(C#CC4CC4)c3)cs2)N=C1N
• InChI: InChI=1S/C20H20N4OS.C18H17FN4OS.C18H18N4OS.2C17H17N5OS/c1-20(9-18(25)24(2)19(21)23-20)17-8-16(12-26-17)15-7-14(10-22-11-15)6-5-13-3-4-13;1-4-5-11-6-12(9-21-8-11)13-10-25-16(15(13)19)18(2)7-14(24)23(3)17(20)22-18;1-4-6-12-7-5-8-13(9-12)14-10-15(24-21-14)18(2)11-16(23)22(3)17(19)20-18;1-4-5-12-8-19-9-13(20-12)11-6-14(24-10-11)17(2)7-15(23)22(3)16(18)21-17;1-4-5-12-7-13(20-10-19-12)11-6-14(24-9-11)17(2)8-15(23)22(3)16(18)21-17/h7-8,10-13H,3-4,9H2,1-2H3,(H2,21,23);6,8-10H,7H2,1-3H3,(H2,20,22);5,7-10H,11H2,1-3H3,(H2,19,20);6,8-10H,7H2,1-3H3,(H2,18,21);6-7,9-10H,8H2,1-3H3,(H2,18,21)/t20-;2*18-;2*17-/m00000/s1
• InChIKey: MCKMUQJDIWNGFL-HJHDSQJLSA-N
• XLogP: 12.19
• TPSA: 383.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 10
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1738.18
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC#Cc1cc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)ncn1.CC#Cc1cccc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)sn2)c1.CC#Cc1cncc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)n1.CC#Cc1cncc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2F)c1.CN1C(=O)C[C@@](C)(c2cc(-c3cncc(C#CC4CC4)c3)cs2)N=C1N.

What is the InChIKey of (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?

The InChIKey is MCKMUQJDIWNGFL-HJHDSQJLSA-N. The full InChI is InChI=1S/C20H20N4OS.C18H17FN4OS.C18H18N4OS.2C17H17N5OS/c1-20(9-18(25)24(2)19(21)23-20)17-8-16(12-26-17)15-7-14(10-22-11-15)6-5-13-3-4-13;1-4-5-11-6-12(9-21-8-11)13-10-25-16(15(13)19)18(2)7-14(24)23(3)17(20)22-18;1-4-6-12-7-5-8-13(9-12)14-10-15(24-21-14)18(2)11-16(23)22(3)17(19)20-18;1-4-5-12-8-19-9-13(20-12)11-6-14(24-10-11)17(2)7-15(23)22(3)16(18)21-17;1-4-5-12-7-13(20-10-19-12)11-6-14(24-9-11)17(2)8-15(23)22(3)16(18)21-17/h7-8,10-13H,3-4,9H2,1-2H3,(H2,21,23);6,8-10H,7H2,1-3H3,(H2,20,22);5,7-10H,11H2,1-3H3,(H2,19,20);6,8-10H,7H2,1-3H3,(H2,18,21);6-7,9-10H,8H2,1-3H3,(H2,18,21)/t20-;2*18-;2*17-/m00000/s1.

What are the key properties of (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?

(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 has a molecular weight of 1738.18 g/mol, XLogP of 12.19, 10 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159526251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).