(6S)-2-amino-6-[4,5-bis(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one

C₈₁H₈₁F₂N₁₇O₄S₃ — CID 159161959

About (6S)-2-amino-6-[4,5-bis(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one

(6S)-2-amino-6-[4,5-bis(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one (PubChem CID 159161959) has the molecular formula C₈₁H₈₁F₂N₁₇O₄S₃ and a molecular weight of 1490.85 g/mol. Its IUPAC name is (6S)-2-amino-6-[4,5-bis(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one.

Molecular Properties

• Compound Name: (6S)-2-amino-6-[4,5-bis(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one
• PubChem CID: 159161959
• Molecular Formula: C₈₁H₈₁F₂N₁₇O₄S₃
• Molecular Weight: 1490.85 g/mol
• Exact Mass: 1489.58
• IUPAC Name: (6S)-2-amino-6-[4,5-bis(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one
• SMILES: CC#Cc1cccc(-c2csc([C@@H]3CC(=O)N(C)C(N)=N3)c2)c1.CC#Cc1cncc(-c2cc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3F)sc2F)c1.CC#Cc1cncc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)sc2-c2cncc(C#CC)c2)c1.CC#Cc1cncc(N2CCCC([C@]3(C)CC(=O)N(C)C(N)=N3)C2)c1
• InChI: InChI=1S/C26H23N5OS.C19H25N5O.C18H16F2N4OS.C18H17N3OS/c1-5-7-17-9-19(15-28-13-17)21-11-22(26(3)12-23(32)31(4)25(27)30-26)33-24(21)20-10-18(8-6-2)14-29-16-20;1-4-6-14-9-16(12-21-11-14)24-8-5-7-15(13-24)19(2)10-17(25)23(3)18(20)22-19;1-4-5-10-6-11(9-22-8-10)12-7-13(26-15(12)20)18(2)14(19)16(25)24(3)17(21)23-18;1-3-5-12-6-4-7-13(8-12)14-9-16(23-11-14)15-10-17(22)21(2)18(19)20-15/h9-11,13-16H,12H2,1-4H3,(H2,27,30);9,11-12,15H,5,7-8,10,13H2,1-3H3,(H2,20,22);6-9,14H,1-3H3,(H2,21,23);4,6-9,11,15H,10H2,1-2H3,(H2,19,20)/t26-;15?,19-;14-,18+;15-/m0000/s1
• InChIKey: KKPDLRSJQYOYOD-SITNOMJJSA-N
• XLogP: 11.28
• TPSA: 289.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.85
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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-bis(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one?

The IUPAC name of (6S)-2-amino-6-[4,5-bis(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one (CID 159161959) is (6S)-2-amino-6-[4,5-bis(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one.

What is the SMILES notation for (6S)-2-amino-6-[4,5-bis(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one?

The canonical SMILES for (6S)-2-amino-6-[4,5-bis(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one is CC#Cc1cccc(-c2csc([C@@H]3CC(=O)N(C)C(N)=N3)c2)c1.CC#Cc1cncc(-c2cc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3F)sc2F)c1.CC#Cc1cncc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)sc2-c2cncc(C#CC)c2)c1.CC#Cc1cncc(N2CCCC([C@]3(C)CC(=O)N(C)C(N)=N3)C2)c1.

What is the InChIKey of (6S)-2-amino-6-[4,5-bis(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one?

The InChIKey is KKPDLRSJQYOYOD-SITNOMJJSA-N. The full InChI is InChI=1S/C26H23N5OS.C19H25N5O.C18H16F2N4OS.C18H17N3OS/c1-5-7-17-9-19(15-28-13-17)21-11-22(26(3)12-23(32)31(4)25(27)30-26)33-24(21)20-10-18(8-6-2)14-29-16-20;1-4-6-14-9-16(12-21-11-14)24-8-5-7-15(13-24)19(2)10-17(25)23(3)18(20)22-19;1-4-5-10-6-11(9-22-8-10)12-7-13(26-15(12)20)18(2)14(19)16(25)24(3)17(21)23-18;1-3-5-12-6-4-7-13(8-12)14-9-16(23-11-14)15-10-17(22)21(2)18(19)20-15/h9-11,13-16H,12H2,1-4H3,(H2,27,30);9,11-12,15H,5,7-8,10,13H2,1-3H3,(H2,20,22);6-9,14H,1-3H3,(H2,21,23);4,6-9,11,15H,10H2,1-2H3,(H2,19,20)/t26-;15?,19-;14-,18+;15-/m0000/s1.

What are the key properties of (6S)-2-amino-6-[4,5-bis(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one?

(6S)-2-amino-6-[4,5-bis(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one has a molecular weight of 1490.85 g/mol, XLogP of 11.28, 9 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-6-[4,5-bis(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(5-prop-1-ynyl-3-pyridinyl)piperidin-3-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-fluoro-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S)-2-amino-1-methyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one is sourced from PubChem (CID 159161959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159161959 — identifiers, structure, computed properties (public domain)

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