(6S)-2-amino-6-[1-(3-chloro-5-prop-1-ynylphenyl)pyrazol-4-yl]-3,6-dimethyl-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;(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;(4S)-4-[5-fluoro-4-(4-prop-1-ynyl-2-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one

C90H90ClFN18O5S2 — CID 158197309

About (6S)-2-amino-6-[1-(3-chloro-5-prop-1-ynylphenyl)pyrazol-4-yl]-3,6-dimethyl-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;(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;(4S)-4-[5-fluoro-4-(4-prop-1-ynyl-2-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one

(6S)-2-amino-6-[1-(3-chloro-5-prop-1-ynylphenyl)pyrazol-4-yl]-3,6-dimethyl-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;(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;(4S)-4-[5-fluoro-4-(4-prop-1-ynyl-2-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one (PubChem CID 158197309) has the molecular formula C90H90ClFN18O5S2 and a molecular weight of 1622.42 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;(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;(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;(4S)-4-[5-fluoro-4-(4-prop-1-ynyl-2-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-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;(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;(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;(4S)-4-[5-fluoro-4-(4-prop-1-ynyl-2-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one
• PubChem CID: 158197309
• Molecular Formula: C90H90ClFN18O5S2
• Molecular Weight: 1622.42 g/mol
• Exact Mass: 1620.65
• IUPAC Name: (6S)-2-amino-6-[1-(3-chloro-5-prop-1-ynylphenyl)pyrazol-4-yl]-3,6-dimethyl-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;(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;(4S)-4-[5-fluoro-4-(4-prop-1-ynyl-2-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one
• SMILES: CC#Cc1cc(Cl)cc(-n2cc([C@]3(C)CC(=O)N(C)C(N)=N3)cn2)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(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc4c(c3)CCO4)c2)c1.[H]/N=C1\C[C@](C)(c2cc(-c3cc(C#CC)ccn3)c(F)s2)CC(=O)N1C
• InChI: InChI=1S/C27H30N6O.C26H24N4O2S.C19H18FN3OS.C18H18ClN5O/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;1-4-5-16-10-19(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;1-4-5-12-6-7-22-14(8-12)13-9-15(25-18(13)20)19(2)10-16(21)23(3)17(24)11-19;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/h9-17,24H,1-6H3,(H2,28,30);6-7,10-15,23H,8-9H2,1-3H3,(H2,27,29);6-9,21H,10-11H2,1-3H3;6-8,10-11H,9H2,1-3H3,(H2,20,22)/b;;21-16+;/t24?,27-;23-,26-;19-;18-/m1100/s1
• InChIKey: GAMMXMXJXIKUAA-QVXRPELXSA-N
• XLogP: 13.76
• TPSA: 303.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1622.42
LogP ≤ 5	13.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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;(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;(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;(4S)-4-[5-fluoro-4-(4-prop-1-ynyl-2-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-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;(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;(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;(4S)-4-[5-fluoro-4-(4-prop-1-ynyl-2-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one (CID 158197309) is (6S)-2-amino-6-[1-(3-chloro-5-prop-1-ynylphenyl)pyrazol-4-yl]-3,6-dimethyl-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;(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;(4S)-4-[5-fluoro-4-(4-prop-1-ynyl-2-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-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;(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;(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;(4S)-4-[5-fluoro-4-(4-prop-1-ynyl-2-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-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;(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;(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;(4S)-4-[5-fluoro-4-(4-prop-1-ynyl-2-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one is CC#Cc1cc(Cl)cc(-n2cc([C@]3(C)CC(=O)N(C)C(N)=N3)cn2)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(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc4c(c3)CCO4)c2)c1.[H]/N=C1\C[C@](C)(c2cc(-c3cc(C#CC)ccn3)c(F)s2)CC(=O)N1C.

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;(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;(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;(4S)-4-[5-fluoro-4-(4-prop-1-ynyl-2-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one?

The InChIKey is GAMMXMXJXIKUAA-QVXRPELXSA-N. The full InChI is InChI=1S/C27H30N6O.C26H24N4O2S.C19H18FN3OS.C18H18ClN5O/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;1-4-5-16-10-19(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;1-4-5-12-6-7-22-14(8-12)13-9-15(25-18(13)20)19(2)10-16(21)23(3)17(24)11-19;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/h9-17,24H,1-6H3,(H2,28,30);6-7,10-15,23H,8-9H2,1-3H3,(H2,27,29);6-9,21H,10-11H2,1-3H3;6-8,10-11H,9H2,1-3H3,(H2,20,22)/b;;21-16+;/t24?,27-;23-,26-;19-;18-/m1100/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;(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;(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;(4S)-4-[5-fluoro-4-(4-prop-1-ynyl-2-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one?

(6S)-2-amino-6-[1-(3-chloro-5-prop-1-ynylphenyl)pyrazol-4-yl]-3,6-dimethyl-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;(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;(4S)-4-[5-fluoro-4-(4-prop-1-ynyl-2-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one has a molecular weight of 1622.42 g/mol, XLogP of 13.76, 11 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;(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;(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;(4S)-4-[5-fluoro-4-(4-prop-1-ynyl-2-pyridinyl)thiophen-2-yl]-6-imino-1,4-dimethylpiperidin-2-one is sourced from PubChem (CID 158197309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).