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

C104H106F2N22O5S2 — CID 160700599

About (5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one;(6S)-2-amino-5,5-difluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-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;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,5,6-trimethyl-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-5,5-difluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-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;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one (PubChem CID 160700599) has the molecular formula C104H106F2N22O5S2 and a molecular weight of 1846.27 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-5,5-difluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-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;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,5,6-trimethyl-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-5,5-difluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-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;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one
• PubChem CID: 160700599
• Molecular Formula: C104H106F2N22O5S2
• Molecular Weight: 1846.27 g/mol
• Exact Mass: 1844.81
• IUPAC Name: (5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one;(6S)-2-amino-5,5-difluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-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;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one
• SMILES: C#Cc1cccc(-c2cc([C@@]3(C)N=C(N)N(C)C(=O)C3C)n(C)n2)c1.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)C3(F)F)c2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C(C)C)cc3)c2)c1
• InChI: InChI=1S/C27H28N4OS.C21H20N4O.2C19H21N5O.C18H16F2N4OS/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;1-6-13-8-7-9-14(10-13)15-11-16(24(5)22-15)19(3)12(2)17(25)23(4)18(20)21-19;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(9-22-8-11)13-7-14(26-10-13)17(2)18(19,20)15(25)24(3)16(21)23-17/h8-17,24H,1-5H3,(H2,28,30);4,6-7,10-13,17H,8-9H2,1-2H3,(H2,22,24);1,7-12H,2-5H3,(H2,20,21);6,8-11H,12H2,1-4H3,(H2,20,21);6-10H,1-3H3,(H2,21,23)/t24-,27+;21-;12?,19-;19-;17-/m01001/s1
• InChIKey: RQOJIBDIBWRSNR-RVNMBCSBSA-N
• XLogP: 13.98
• TPSA: 367.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1846.27
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'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-5,5-difluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-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;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,5,6-trimethyl-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-5,5-difluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-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;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one (CID 160700599) is (5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]imidazol-4-one;(6S)-2-amino-5,5-difluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-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;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,5,6-trimethyl-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-5,5-difluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-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;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,5,6-trimethyl-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-5,5-difluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-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;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one is C#Cc1cccc(-c2cc([C@@]3(C)N=C(N)N(C)C(=O)C3C)n(C)n2)c1.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)C3(F)F)c2)c1.CC#Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C(C)C)cc3)c2)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-5,5-difluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-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;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one?

The InChIKey is RQOJIBDIBWRSNR-RVNMBCSBSA-N. The full InChI is InChI=1S/C27H28N4OS.C21H20N4O.2C19H21N5O.C18H16F2N4OS/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;1-6-13-8-7-9-14(10-13)15-11-16(24(5)22-15)19(3)12(2)17(25)23(4)18(20)21-19;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(9-22-8-11)13-7-14(26-10-13)17(2)18(19,20)15(25)24(3)16(21)23-17/h8-17,24H,1-5H3,(H2,28,30);4,6-7,10-13,17H,8-9H2,1-2H3,(H2,22,24);1,7-12H,2-5H3,(H2,20,21);6,8-11H,12H2,1-4H3,(H2,20,21);6-10H,1-3H3,(H2,21,23)/t24-,27+;21-;12?,19-;19-;17-/m01001/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-5,5-difluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-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;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,5,6-trimethyl-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-5,5-difluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-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;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one has a molecular weight of 1846.27 g/mol, XLogP of 13.98, 13 rotatable bonds, 5 hydrogen bond donors, and 24 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-5,5-difluoro-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(3-prop-1-ynylphenyl)pyrazol-5-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;(6S)-2-amino-6-[3-(3-ethynylphenyl)-1-methylpyrazol-5-yl]-3,5,6-trimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 160700599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).