(5S,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;(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;(6S)-2-amino-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one

C95H89FN16O7S4 — CID 160878077

About (5S,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;(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;(6S)-2-amino-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one

(5S,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;(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;(6S)-2-amino-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 160878077) has the molecular formula C95H89FN16O7S4 and a molecular weight of 1714.13 g/mol. Its IUPAC name is (5S,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;(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;(6S)-2-amino-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

• Compound Name: (5S,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;(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;(6S)-2-amino-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
• PubChem CID: 160878077
• Molecular Formula: C95H89FN16O7S4
• Molecular Weight: 1714.13 g/mol
• Exact Mass: 1712.60
• IUPAC Name: (5S,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;(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;(6S)-2-amino-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
• SMILES: CC#Cc1cncc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)sc2F)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc(OC)cc3)c2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc4c(c3)CCO4)c2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc4c(c3)CCO4)c2)c1
• InChI: InChI=1S/2C26H24N4O2S.C25H24N4O2S.C18H17FN4OS/c2*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;1-5-6-16-11-18(14-27-13-16)19-12-21(32-15-19)25(2)22(23(30)29(3)24(26)28-25)17-7-9-20(31-4)10-8-17;1-4-5-11-6-12(10-21-9-11)13-7-14(25-16(13)19)18(2)8-15(24)23(3)17(20)22-18/h2*6-7,10-15,23H,8-9H2,1-3H3,(H2,27,29);7-15,22H,1-4H3,(H2,26,28);6-7,9-10H,8H2,1-3H3,(H2,20,22)/t23-,26+;23-,26-;22?,25-;18-/m0110/s1
• InChIKey: SMQYQBWTULCOEY-YDZVGAANSA-N
• XLogP: 14.49
• TPSA: 314.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1714.13
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,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;(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;(6S)-2-amino-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?

The IUPAC name of (5S,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;(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;(6S)-2-amino-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one (CID 160878077) is (5S,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;(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;(6S)-2-amino-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one.

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

The canonical SMILES for (5S,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;(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;(6S)-2-amino-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one is CC#Cc1cncc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)sc2F)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc(OC)cc3)c2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc4c(c3)CCO4)c2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc4c(c3)CCO4)c2)c1.

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

The InChIKey is SMQYQBWTULCOEY-YDZVGAANSA-N. The full InChI is InChI=1S/2C26H24N4O2S.C25H24N4O2S.C18H17FN4OS/c2*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;1-5-6-16-11-18(14-27-13-16)19-12-21(32-15-19)25(2)22(23(30)29(3)24(26)28-25)17-7-9-20(31-4)10-8-17;1-4-5-11-6-12(10-21-9-11)13-7-14(25-16(13)19)18(2)8-15(24)23(3)17(20)22-18/h2*6-7,10-15,23H,8-9H2,1-3H3,(H2,27,29);7-15,22H,1-4H3,(H2,26,28);6-7,9-10H,8H2,1-3H3,(H2,20,22)/t23-,26+;23-,26-;22?,25-;18-/m0110/s1.

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

(5S,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;(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;(6S)-2-amino-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 1714.13 g/mol, XLogP of 14.49, 12 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,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;(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;(6S)-2-amino-6-[5-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-methoxyphenyl)-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 160878077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).