(6S)-2-amino-6-[1-(3-chloro-5-prop-1-ynylphenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(5-prop-1-ynyl-3-pyridinyl)pyrazol-5-yl]-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3-methyl-2'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one

C83H86ClN19O4S2 — CID 158180007

About (6S)-2-amino-6-[1-(3-chloro-5-prop-1-ynylphenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(5-prop-1-ynyl-3-pyridinyl)pyrazol-5-yl]-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3-methyl-2'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one

(6S)-2-amino-6-[1-(3-chloro-5-prop-1-ynylphenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(5-prop-1-ynyl-3-pyridinyl)pyrazol-5-yl]-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3-methyl-2'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one (PubChem CID 158180007) has the molecular formula C83H86ClN19O4S2 and a molecular weight of 1513.32 g/mol. Its IUPAC name is (6S)-2-amino-6-[1-(3-chloro-5-prop-1-ynylphenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(5-prop-1-ynyl-3-pyridinyl)pyrazol-5-yl]-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3-methyl-2'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one.

Molecular Properties

• Compound Name: (6S)-2-amino-6-[1-(3-chloro-5-prop-1-ynylphenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(5-prop-1-ynyl-3-pyridinyl)pyrazol-5-yl]-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3-methyl-2'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one
• PubChem CID: 158180007
• Molecular Formula: C83H86ClN19O4S2
• Molecular Weight: 1513.32 g/mol
• Exact Mass: 1511.62
• IUPAC Name: (6S)-2-amino-6-[1-(3-chloro-5-prop-1-ynylphenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(5-prop-1-ynyl-3-pyridinyl)pyrazol-5-yl]-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3-methyl-2'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one
• SMILES: CC#Cc1cc(Cl)cc(-n2cc([C@]3(C)CC(=O)N(C)C(N)=N3)cn2)c1.CC#Cc1cccc(-c2ncc([C@]3(C)CC(=O)N(C)C(N)=N3)s2)c1.CC#Cc1cncc(-c2cc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc(C(C)C)cc3)n(C)n2)c1.CC#Cc1cncc(-c2cc3c(s2)CCC[C@]32CC(=O)N(C)C(N)=N2)c1
• InChI: InChI=1S/C27H30N6O.C20H20N4OS.C18H18ClN5O.C18H18N4OS/c1-7-8-18-13-21(16-29-15-18)22-14-23(33(6)31-22)27(4)24(25(34)32(5)26(28)30-27)20-11-9-19(10-12-20)17(2)3;1-3-5-13-8-14(12-22-11-13)17-9-15-16(26-17)6-4-7-20(15)10-18(25)24(2)19(21)23-20;1-4-5-12-6-14(19)8-15(7-12)24-11-13(10-21-24)18(2)9-16(25)23(3)17(20)22-18;1-4-6-12-7-5-8-13(9-12)16-20-11-14(24-16)18(2)10-15(23)22(3)17(19)21-18/h9-17,24H,1-6H3,(H2,28,30);8-9,11-12H,4,6-7,10H2,1-2H3,(H2,21,23);6-8,10-11H,9H2,1-3H3,(H2,20,22);5,7-9,11H,10H2,1-3H3,(H2,19,21)/t24?,27-;20-;2*18-/m1000/s1
• InChIKey: FYLWRSMHPCCPTK-QMWGHFRSSA-N
• XLogP: 11.52
• TPSA: 309.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.32
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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-[1-(3-chloro-5-prop-1-ynylphenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(5-prop-1-ynyl-3-pyridinyl)pyrazol-5-yl]-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3-methyl-2'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one?

The IUPAC name of (6S)-2-amino-6-[1-(3-chloro-5-prop-1-ynylphenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(5-prop-1-ynyl-3-pyridinyl)pyrazol-5-yl]-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3-methyl-2'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one (CID 158180007) is (6S)-2-amino-6-[1-(3-chloro-5-prop-1-ynylphenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(5-prop-1-ynyl-3-pyridinyl)pyrazol-5-yl]-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3-methyl-2'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one.

What is the SMILES notation for (6S)-2-amino-6-[1-(3-chloro-5-prop-1-ynylphenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(5-prop-1-ynyl-3-pyridinyl)pyrazol-5-yl]-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3-methyl-2'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one?

The canonical SMILES for (6S)-2-amino-6-[1-(3-chloro-5-prop-1-ynylphenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(5-prop-1-ynyl-3-pyridinyl)pyrazol-5-yl]-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3-methyl-2'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one is CC#Cc1cc(Cl)cc(-n2cc([C@]3(C)CC(=O)N(C)C(N)=N3)cn2)c1.CC#Cc1cccc(-c2ncc([C@]3(C)CC(=O)N(C)C(N)=N3)s2)c1.CC#Cc1cncc(-c2cc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc(C(C)C)cc3)n(C)n2)c1.CC#Cc1cncc(-c2cc3c(s2)CCC[C@]32CC(=O)N(C)C(N)=N2)c1.

What is the InChIKey of (6S)-2-amino-6-[1-(3-chloro-5-prop-1-ynylphenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(5-prop-1-ynyl-3-pyridinyl)pyrazol-5-yl]-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3-methyl-2'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one?

The InChIKey is FYLWRSMHPCCPTK-QMWGHFRSSA-N. The full InChI is InChI=1S/C27H30N6O.C20H20N4OS.C18H18ClN5O.C18H18N4OS/c1-7-8-18-13-21(16-29-15-18)22-14-23(33(6)31-22)27(4)24(25(34)32(5)26(28)30-27)20-11-9-19(10-12-20)17(2)3;1-3-5-13-8-14(12-22-11-13)17-9-15-16(26-17)6-4-7-20(15)10-18(25)24(2)19(21)23-20;1-4-5-12-6-14(19)8-15(7-12)24-11-13(10-21-24)18(2)9-16(25)23(3)17(20)22-18;1-4-6-12-7-5-8-13(9-12)16-20-11-14(24-16)18(2)10-15(23)22(3)17(19)21-18/h9-17,24H,1-6H3,(H2,28,30);8-9,11-12H,4,6-7,10H2,1-2H3,(H2,21,23);6-8,10-11H,9H2,1-3H3,(H2,20,22);5,7-9,11H,10H2,1-3H3,(H2,19,21)/t24?,27-;20-;2*18-/m1000/s1.

What are the key properties of (6S)-2-amino-6-[1-(3-chloro-5-prop-1-ynylphenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(5-prop-1-ynyl-3-pyridinyl)pyrazol-5-yl]-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3-methyl-2'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one?

(6S)-2-amino-6-[1-(3-chloro-5-prop-1-ynylphenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(5-prop-1-ynyl-3-pyridinyl)pyrazol-5-yl]-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3-methyl-2'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one has a molecular weight of 1513.32 g/mol, XLogP of 11.52, 9 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-6-[1-(3-chloro-5-prop-1-ynylphenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(5-prop-1-ynyl-3-pyridinyl)pyrazol-5-yl]-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[2-(3-prop-1-ynylphenyl)-1,3-thiazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3-methyl-2'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-pyrimidine-6,4'-6,7-dihydro-5H-1-benzothiophene]-4-one is sourced from PubChem (CID 158180007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).