(6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[5-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(7S)-2-amino-3,7-dimethyl-7-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5,6-dihydro-1,3-diazepin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one

C₁₀₇H₁₀₆N₂₀O₅S₅ — CID 157238173

About (6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[5-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(7S)-2-amino-3,7-dimethyl-7-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5,6-dihydro-1,3-diazepin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one

(6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[5-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(7S)-2-amino-3,7-dimethyl-7-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5,6-dihydro-1,3-diazepin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one (PubChem CID 157238173) has the molecular formula C₁₀₇H₁₀₆N₂₀O₅S₅ and a molecular weight of 1912.49 g/mol. Its IUPAC name is (6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[5-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(7S)-2-amino-3,7-dimethyl-7-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5,6-dihydro-1,3-diazepin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one.

Molecular Properties

• Compound Name: (6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[5-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(7S)-2-amino-3,7-dimethyl-7-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5,6-dihydro-1,3-diazepin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one
• PubChem CID: 157238173
• Molecular Formula: C₁₀₇H₁₀₆N₂₀O₅S₅
• Molecular Weight: 1912.49 g/mol
• Exact Mass: 1910.73
• IUPAC Name: (6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[5-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(7S)-2-amino-3,7-dimethyl-7-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5,6-dihydro-1,3-diazepin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one
• SMILES: CC#Cc1cccc(-c2ccc([C@@]3(C)N=C(N)N(C)C(=O)C3C3CC3)s2)c1.CC#Cc1cccc(-c2csc([C@]3(C)CC(=O)N(Cc4ccncc4)C(N)=N3)c2)c1.CC#Cc1cccc(-c2csc([C@]3(C)CC(=O)N(Cc4nccs4)C(N)=N3)c2)c1.CC#Cc1cncc(-c2cccc([C@]3(C)CCC(=O)N(C)C(N)=N3)c2)c1.CC#Cc1cncc(-c2ncc([C@@]3(C)N=C(N)N(C)C(=O)C3C)s2)c1
• InChI: InChI=1S/C24H22N4OS.C22H20N4OS2.C22H23N3OS.C21H22N4O.C18H19N5OS/c1-3-5-17-6-4-7-19(12-17)20-13-21(30-16-20)24(2)14-22(29)28(23(25)27-24)15-18-8-10-26-11-9-18;1-3-5-15-6-4-7-16(10-15)17-11-18(29-14-17)22(2)12-20(27)26(21(23)25-22)13-19-24-8-9-28-19;1-4-6-14-7-5-8-16(13-14)17-11-12-18(27-17)22(2)19(15-9-10-15)20(26)25(3)21(23)24-22;1-4-6-15-11-17(14-23-13-15)16-7-5-8-18(12-16)21(2)10-9-19(26)25(3)20(22)24-21;1-5-6-12-7-13(9-20-8-12)15-21-10-14(25-15)18(3)11(2)16(24)23(4)17(19)22-18/h4,6-13,16H,14-15H2,1-2H3,(H2,25,27);4,6-11,14H,12-13H2,1-2H3,(H2,23,25);5,7-8,11-13,15,19H,9-10H2,1-3H3,(H2,23,24);5,7-8,11-14H,9-10H2,1-3H3,(H2,22,24);7-11H,1-4H3,(H2,19,22)/t24-;22-;19?,22-;21-;11?,18-/m00100/s1
• InChIKey: AUWUOWSOCKMNHM-NFKOFDBXSA-N
• XLogP: 17.28
• TPSA: 357.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1912.49
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[5-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(7S)-2-amino-3,7-dimethyl-7-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5,6-dihydro-1,3-diazepin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one?

The IUPAC name of (6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[5-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(7S)-2-amino-3,7-dimethyl-7-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5,6-dihydro-1,3-diazepin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one (CID 157238173) is (6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[5-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(7S)-2-amino-3,7-dimethyl-7-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5,6-dihydro-1,3-diazepin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one.

What is the SMILES notation for (6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[5-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(7S)-2-amino-3,7-dimethyl-7-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5,6-dihydro-1,3-diazepin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one?

The canonical SMILES for (6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[5-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(7S)-2-amino-3,7-dimethyl-7-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5,6-dihydro-1,3-diazepin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one is CC#Cc1cccc(-c2ccc([C@@]3(C)N=C(N)N(C)C(=O)C3C3CC3)s2)c1.CC#Cc1cccc(-c2csc([C@]3(C)CC(=O)N(Cc4ccncc4)C(N)=N3)c2)c1.CC#Cc1cccc(-c2csc([C@]3(C)CC(=O)N(Cc4nccs4)C(N)=N3)c2)c1.CC#Cc1cncc(-c2cccc([C@]3(C)CCC(=O)N(C)C(N)=N3)c2)c1.CC#Cc1cncc(-c2ncc([C@@]3(C)N=C(N)N(C)C(=O)C3C)s2)c1.

What is the InChIKey of (6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[5-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(7S)-2-amino-3,7-dimethyl-7-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5,6-dihydro-1,3-diazepin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one?

The InChIKey is AUWUOWSOCKMNHM-NFKOFDBXSA-N. The full InChI is InChI=1S/C24H22N4OS.C22H20N4OS2.C22H23N3OS.C21H22N4O.C18H19N5OS/c1-3-5-17-6-4-7-19(12-17)20-13-21(30-16-20)24(2)14-22(29)28(23(25)27-24)15-18-8-10-26-11-9-18;1-3-5-15-6-4-7-16(10-15)17-11-18(29-14-17)22(2)12-20(27)26(21(23)25-22)13-19-24-8-9-28-19;1-4-6-14-7-5-8-16(13-14)17-11-12-18(27-17)22(2)19(15-9-10-15)20(26)25(3)21(23)24-22;1-4-6-15-11-17(14-23-13-15)16-7-5-8-18(12-16)21(2)10-9-19(26)25(3)20(22)24-21;1-5-6-12-7-13(9-20-8-12)15-21-10-14(25-15)18(3)11(2)16(24)23(4)17(19)22-18/h4,6-13,16H,14-15H2,1-2H3,(H2,25,27);4,6-11,14H,12-13H2,1-2H3,(H2,23,25);5,7-8,11-13,15,19H,9-10H2,1-3H3,(H2,23,24);5,7-8,11-14H,9-10H2,1-3H3,(H2,22,24);7-11H,1-4H3,(H2,19,22)/t24-;22-;19?,22-;21-;11?,18-/m00100/s1.

What are the key properties of (6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[5-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(7S)-2-amino-3,7-dimethyl-7-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5,6-dihydro-1,3-diazepin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one?

(6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[5-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(7S)-2-amino-3,7-dimethyl-7-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5,6-dihydro-1,3-diazepin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one has a molecular weight of 1912.49 g/mol, XLogP of 17.28, 15 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-[5-(3-prop-1-ynylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;(7S)-2-amino-3,7-dimethyl-7-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]-5,6-dihydro-1,3-diazepin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-methyl-6-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-3-(1,3-thiazol-2-ylmethyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,5,6-trimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 157238173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157238173 — identifiers, structure, computed properties (public domain)

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