5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;3-[3-[(4S,5R)-2-amino-5-ethyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;(5S,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one

C100H88F2N20O4S — CID 158054195

About 5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;3-[3-[(4S,5R)-2-amino-5-ethyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;(5S,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one

5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;3-[3-[(4S,5R)-2-amino-5-ethyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;(5S,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one (PubChem CID 158054195) has the molecular formula C100H88F2N20O4S and a molecular weight of 1704.00 g/mol. Its IUPAC name is 5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;3-[3-[(4S,5R)-2-amino-5-ethyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;(5S,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;3-[3-[(4S,5R)-2-amino-5-ethyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;(5S,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one
• PubChem CID: 158054195
• Molecular Formula: C100H88F2N20O4S
• Molecular Weight: 1704.00 g/mol
• Exact Mass: 1702.70
• IUPAC Name: 5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;3-[3-[(4S,5R)-2-amino-5-ethyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;(5S,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one
• SMILES: CC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(-c2cccc(C#N)c2)c1.CN1C(=O)[C@@H](c2ccc(-c3ccccc3)cc2)[C@@](C)(c2ccnc(-c3cccnc3F)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C#N)nc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(-c3ccccc3)cc2)[C@@](C)(c2ccnc(-c3cccnc3F)c2)N=C1N
• InChI: InChI=1S/2C28H24FN5O.C23H18N6OS.C21H22N4O/c2*1-28(21-14-16-31-23(17-21)22-9-6-15-32-25(22)29)24(26(35)34(2)27(30)33-28)20-12-10-19(11-13-20)18-7-4-3-5-8-18;1-23(19-9-17(13-31-19)15-5-3-4-14(8-15)10-24)20(21(30)29(2)22(26)28-23)16-6-7-18(11-25)27-12-16;1-4-18-19(26)25(3)20(23)24-21(18,2)17-10-6-9-16(12-17)15-8-5-7-14(11-15)13-22/h2*3-17,24H,1-2H3,(H2,30,33);3-9,12-13,20H,1-2H3,(H2,26,28);5-12,18H,4H2,1-3H3,(H2,23,24)/t24-,28+;24-,28-;20-,23-;18-,21+/m0110/s1
• InChIKey: FJVPAKASAMGGHT-QYJHOWRESA-N
• XLogP: 16.06
• TPSA: 370.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1704.00
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;3-[3-[(4S,5R)-2-amino-5-ethyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;(5S,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one?

The IUPAC name of 5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;3-[3-[(4S,5R)-2-amino-5-ethyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;(5S,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one (CID 158054195) is 5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;3-[3-[(4S,5R)-2-amino-5-ethyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;(5S,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one.

What is the SMILES notation for 5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;3-[3-[(4S,5R)-2-amino-5-ethyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;(5S,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one?

The canonical SMILES for 5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;3-[3-[(4S,5R)-2-amino-5-ethyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;(5S,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one is CC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(-c2cccc(C#N)c2)c1.CN1C(=O)[C@@H](c2ccc(-c3ccccc3)cc2)[C@@](C)(c2ccnc(-c3cccnc3F)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C#N)nc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(-c3ccccc3)cc2)[C@@](C)(c2ccnc(-c3cccnc3F)c2)N=C1N.

What is the InChIKey of 5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;3-[3-[(4S,5R)-2-amino-5-ethyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;(5S,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one?

The InChIKey is FJVPAKASAMGGHT-QYJHOWRESA-N. The full InChI is InChI=1S/2C28H24FN5O.C23H18N6OS.C21H22N4O/c2*1-28(21-14-16-31-23(17-21)22-9-6-15-32-25(22)29)24(26(35)34(2)27(30)33-28)20-12-10-19(11-13-20)18-7-4-3-5-8-18;1-23(19-9-17(13-31-19)15-5-3-4-14(8-15)10-24)20(21(30)29(2)22(26)28-23)16-6-7-18(11-25)27-12-16;1-4-18-19(26)25(3)20(23)24-21(18,2)17-10-6-9-16(12-17)15-8-5-7-14(11-15)13-22/h2*3-17,24H,1-2H3,(H2,30,33);3-9,12-13,20H,1-2H3,(H2,26,28);5-12,18H,4H2,1-3H3,(H2,23,24)/t24-,28+;24-,28-;20-,23-;18-,21+/m0110/s1.

What are the key properties of 5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;3-[3-[(4S,5R)-2-amino-5-ethyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;(5S,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one?

5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;3-[3-[(4S,5R)-2-amino-5-ethyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;(5S,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one has a molecular weight of 1704.00 g/mol, XLogP of 16.06, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;3-[3-[(4S,5R)-2-amino-5-ethyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;(5S,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(2-fluoro-3-pyridinyl)-4-pyridinyl]-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one is sourced from PubChem (CID 158054195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).