(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzonitrile;(7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile

C98H83F5N20O4S4 — CID 160963948

About (4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzonitrile;(7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile

(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzonitrile;(7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 160963948) has the molecular formula C98H83F5N20O4S4 and a molecular weight of 1828.14 g/mol. Its IUPAC name is (4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzonitrile;(7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: (4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzonitrile;(7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile
• PubChem CID: 160963948
• Molecular Formula: C98H83F5N20O4S4
• Molecular Weight: 1828.14 g/mol
• Exact Mass: 1826.57
• IUPAC Name: (4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzonitrile;(7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile
• SMILES: CC#Cc1cncc(-c2ccc([C@]34CN(c5ccc(F)cc5)C[C@H]3C(=O)N(C)C(N)=N4)s2)c1.CC#Cc1cncc(-c2csc([C@]34CN(c5ccc(F)cc5)CC3C(=O)N(C)C(N)=N4)c2)c1.CN1C(=O)C2CN(c3cccc(F)c3)C[C@]2(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N.CN1C(=O)[C@@H]2CN(c3ccc(F)cc3)C[C@]2(c2ccc(-c3cccc(C#N)c3)s2)N=C1N
• InChI: InChI=1S/2C25H22FN5OS.C24H19F2N5OS.C24H20FN5OS/c1-3-4-16-9-17(12-28-11-16)18-10-22(33-14-18)25-15-31(20-7-5-19(26)6-8-20)13-21(25)23(32)30(2)24(27)29-25;1-3-4-16-11-17(13-28-12-16)21-9-10-22(33-21)25-15-31(19-7-5-18(26)6-8-19)14-20(25)23(32)30(2)24(27)29-25;1-30-22(32)19-11-31(18-4-2-3-17(25)9-18)13-24(19,29-23(30)28)21-8-16(12-33-21)14-5-6-20(26)15(7-14)10-27;1-29-22(31)19-13-30(18-7-5-17(25)6-8-18)14-24(19,28-23(29)27)21-10-9-20(32-21)16-4-2-3-15(11-16)12-26/h5-12,14,21H,13,15H2,1-2H3,(H2,27,29);5-13,20H,14-15H2,1-2H3,(H2,27,29);2-9,12,19H,11,13H2,1H3,(H2,28,29);2-11,19H,13-14H2,1H3,(H2,27,28)/t21?,25-;20-,25-;19?,24-;19-,24-/m0000/s1
• InChIKey: SXJHEADOVVKYMM-AFRFAQNMSA-N
• XLogP: 14.11
• TPSA: 321.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1828.14
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	4
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 (4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzonitrile;(7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The IUPAC name of (4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzonitrile;(7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile (CID 160963948) is (4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzonitrile;(7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile.

What is the SMILES notation for (4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzonitrile;(7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The canonical SMILES for (4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzonitrile;(7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile is CC#Cc1cncc(-c2ccc([C@]34CN(c5ccc(F)cc5)C[C@H]3C(=O)N(C)C(N)=N4)s2)c1.CC#Cc1cncc(-c2csc([C@]34CN(c5ccc(F)cc5)CC3C(=O)N(C)C(N)=N4)c2)c1.CN1C(=O)C2CN(c3cccc(F)c3)C[C@]2(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N.CN1C(=O)[C@@H]2CN(c3ccc(F)cc3)C[C@]2(c2ccc(-c3cccc(C#N)c3)s2)N=C1N.

What is the InChIKey of (4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzonitrile;(7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The InChIKey is SXJHEADOVVKYMM-AFRFAQNMSA-N. The full InChI is InChI=1S/2C25H22FN5OS.C24H19F2N5OS.C24H20FN5OS/c1-3-4-16-9-17(12-28-11-16)18-10-22(33-14-18)25-15-31(20-7-5-19(26)6-8-20)13-21(25)23(32)30(2)24(27)29-25;1-3-4-16-11-17(13-28-12-16)21-9-10-22(33-21)25-15-31(19-7-5-18(26)6-8-19)14-20(25)23(32)30(2)24(27)29-25;1-30-22(32)19-11-31(18-4-2-3-17(25)9-18)13-24(19,29-23(30)28)21-8-16(12-33-21)14-5-6-20(26)15(7-14)10-27;1-29-22(31)19-13-30(18-7-5-17(25)6-8-18)14-24(19,28-23(29)27)21-10-9-20(32-21)16-4-2-3-15(11-16)12-26/h5-12,14,21H,13,15H2,1-2H3,(H2,27,29);5-13,20H,14-15H2,1-2H3,(H2,27,29);2-9,12,19H,11,13H2,1H3,(H2,28,29);2-11,19H,13-14H2,1H3,(H2,27,28)/t21?,25-;20-,25-;19?,24-;19-,24-/m0000/s1.

What are the key properties of (4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzonitrile;(7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile?

(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzonitrile;(7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 1828.14 g/mol, XLogP of 14.11, 12 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(4aR,7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]benzonitrile;(7aR)-2-amino-6-(4-fluorophenyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 160963948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).