(5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one

C85H86N18O6S2 — CID 158305931

About (5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one

(5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 158305931) has the molecular formula C85H86N18O6S2 and a molecular weight of 1519.88 g/mol. Its IUPAC name is (5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

• Compound Name: (5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
• PubChem CID: 158305931
• Molecular Formula: C85H86N18O6S2
• Molecular Weight: 1519.88 g/mol
• Exact Mass: 1518.64
• IUPAC Name: (5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
• SMILES: CC#Cc1cccc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)n(C)n2)c1.CC#Cc1cncc(-c2cccc([C@@]3(C4CC4)N=C(N)N(C)C3=O)c2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C(C)C)cc3)c2)c1.CC#Cc1cncc(-c2sc([C@]3(C)CC(=O)N(C)C(N)=N3)cc2[N+](=O)[O-])c1
• InChI: InChI=1S/C27H28N4OS.C21H20N4O.C19H21N5O.C18H17N5O3S/c1-6-7-18-12-21(15-29-14-18)22-13-23(33-16-22)27(4)24(25(32)31(5)26(28)30-27)20-10-8-19(9-11-20)17(2)3;1-3-5-14-10-16(13-23-12-14)15-6-4-7-18(11-15)21(17-8-9-17)19(26)25(2)20(22)24-21;1-5-7-13-8-6-9-14(10-13)15-11-16(24(4)22-15)19(2)12-17(25)23(3)18(20)21-19;1-4-5-11-6-12(10-20-9-11)16-13(23(25)26)7-14(27-16)18(2)8-15(24)22(3)17(19)21-18/h8-17,24H,1-5H3,(H2,28,30);4,6-7,10-13,17H,8-9H2,1-2H3,(H2,22,24);6,8-11H,12H2,1-4H3,(H2,20,21);6-7,9-10H,8H2,1-3H3,(H2,19,21)/t24-,27+;21-;19-;18-/m0100/s1
• InChIKey: GNBREFMOIZQXHO-NMSKFISSSA-N
• XLogP: 11.93
• TPSA: 334.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1519.88
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?

The IUPAC name of (5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one (CID 158305931) is (5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one.

What is the SMILES notation for (5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?

The canonical SMILES for (5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one is CC#Cc1cccc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)n(C)n2)c1.CC#Cc1cncc(-c2cccc([C@@]3(C4CC4)N=C(N)N(C)C3=O)c2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C(C)C)cc3)c2)c1.CC#Cc1cncc(-c2sc([C@]3(C)CC(=O)N(C)C(N)=N3)cc2[N+](=O)[O-])c1.

What is the InChIKey of (5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?

The InChIKey is GNBREFMOIZQXHO-NMSKFISSSA-N. The full InChI is InChI=1S/C27H28N4OS.C21H20N4O.C19H21N5O.C18H17N5O3S/c1-6-7-18-12-21(15-29-14-18)22-13-23(33-16-22)27(4)24(25(32)31(5)26(28)30-27)20-10-8-19(9-11-20)17(2)3;1-3-5-14-10-16(13-23-12-14)15-6-4-7-18(11-15)21(17-8-9-17)19(26)25(2)20(22)24-21;1-5-7-13-8-6-9-14(10-13)15-11-16(24(4)22-15)19(2)12-17(25)23(3)18(20)21-19;1-4-5-11-6-12(10-20-9-11)16-13(23(25)26)7-14(27-16)18(2)8-15(24)22(3)17(19)21-18/h8-17,24H,1-5H3,(H2,28,30);4,6-7,10-13,17H,8-9H2,1-2H3,(H2,22,24);6,8-11H,12H2,1-4H3,(H2,20,21);6-7,9-10H,8H2,1-3H3,(H2,19,21)/t24-,27+;21-;19-;18-/m0100/s1.

What are the key properties of (5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?

(5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 1519.88 g/mol, XLogP of 11.93, 12 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-yl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-nitro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 158305931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).