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

C102H85F3N20O8S4 — CID 159486042

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

(7aR)-2-amino-6-benzoyl-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-6-(3,5-difluorobenzoyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (PubChem CID 159486042) has the molecular formula C102H85F3N20O8S4 and a molecular weight of 1904.20 g/mol. Its IUPAC name is (7aR)-2-amino-6-benzoyl-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-6-(3,5-difluorobenzoyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

• Compound Name: (7aR)-2-amino-6-benzoyl-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-6-(3,5-difluorobenzoyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
• PubChem CID: 159486042
• Molecular Formula: C102H85F3N20O8S4
• Molecular Weight: 1904.20 g/mol
• Exact Mass: 1902.57
• IUPAC Name: (7aR)-2-amino-6-benzoyl-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-6-(3,5-difluorobenzoyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
• SMILES: CC#Cc1cncc(-c2csc([C@]34CN(C(=O)c5cc(F)cc(F)c5)CC3C(=O)N(C)C(N)=N4)c2)c1.CC#Cc1cncc(-c2csc([C@]34CN(C(=O)c5ccccc5)CC3C(=O)N(C)C(N)=N4)c2)c1.CN1C(=O)C2CN(C(=O)c3cccc(F)c3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C2CN(C(=O)c3ccccc3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
• InChI: InChI=1S/C26H21F2N5O2S.C26H23N5O2S.C25H20FN5O2S.C25H21N5O2S/c1-3-4-15-5-17(11-30-10-15)18-8-22(36-13-18)26-14-33(12-21(26)24(35)32(2)25(29)31-26)23(34)16-6-19(27)9-20(28)7-16;1-3-7-17-10-19(13-28-12-17)20-11-22(34-15-20)26-16-31(23(32)18-8-5-4-6-9-18)14-21(26)24(33)30(2)25(27)29-26;1-30-23(33)20-12-31(22(32)17-6-3-7-19(26)9-17)14-25(20,29-24(30)28)21-10-18(13-34-21)16-5-2-4-15(8-16)11-27;1-29-23(32)20-13-30(22(31)17-7-3-2-4-8-17)15-25(20,28-24(29)27)21-11-19(14-33-21)18-9-5-6-16(10-18)12-26/h5-11,13,21H,12,14H2,1-2H3,(H2,29,31);4-6,8-13,15,21H,14,16H2,1-2H3,(H2,27,29);2-10,13,20H,12,14H2,1H3,(H2,28,29);2-11,14,20H,13,15H2,1H3,(H2,27,28)/t2*21?,26-;2*20?,25-/m0000/s1
• InChIKey: LXPBZEXNXOEHAE-COKGIQRSSA-N
• XLogP: 12.37
• TPSA: 389.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1904.20
LogP ≤ 5	12.37
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 (7aR)-2-amino-6-benzoyl-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-6-(3,5-difluorobenzoyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?

The IUPAC name of (7aR)-2-amino-6-benzoyl-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-6-(3,5-difluorobenzoyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (CID 159486042) is (7aR)-2-amino-6-benzoyl-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-6-(3,5-difluorobenzoyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile.

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

The canonical SMILES for (7aR)-2-amino-6-benzoyl-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-6-(3,5-difluorobenzoyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is CC#Cc1cncc(-c2csc([C@]34CN(C(=O)c5cc(F)cc(F)c5)CC3C(=O)N(C)C(N)=N4)c2)c1.CC#Cc1cncc(-c2csc([C@]34CN(C(=O)c5ccccc5)CC3C(=O)N(C)C(N)=N4)c2)c1.CN1C(=O)C2CN(C(=O)c3cccc(F)c3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C2CN(C(=O)c3ccccc3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.

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

The InChIKey is LXPBZEXNXOEHAE-COKGIQRSSA-N. The full InChI is InChI=1S/C26H21F2N5O2S.C26H23N5O2S.C25H20FN5O2S.C25H21N5O2S/c1-3-4-15-5-17(11-30-10-15)18-8-22(36-13-18)26-14-33(12-21(26)24(35)32(2)25(29)31-26)23(34)16-6-19(27)9-20(28)7-16;1-3-7-17-10-19(13-28-12-17)20-11-22(34-15-20)26-16-31(23(32)18-8-5-4-6-9-18)14-21(26)24(33)30(2)25(27)29-26;1-30-23(33)20-12-31(22(32)17-6-3-7-19(26)9-17)14-25(20,29-24(30)28)21-10-18(13-34-21)16-5-2-4-15(8-16)11-27;1-29-23(32)20-13-30(22(31)17-7-3-2-4-8-17)15-25(20,28-24(29)27)21-11-19(14-33-21)18-9-5-6-16(10-18)12-26/h5-11,13,21H,12,14H2,1-2H3,(H2,29,31);4-6,8-13,15,21H,14,16H2,1-2H3,(H2,27,29);2-10,13,20H,12,14H2,1H3,(H2,28,29);2-11,14,20H,13,15H2,1H3,(H2,27,28)/t2*21?,26-;2*20?,25-/m0000/s1.

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

(7aR)-2-amino-6-benzoyl-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-6-(3,5-difluorobenzoyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile has a molecular weight of 1904.20 g/mol, XLogP of 12.37, 12 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (7aR)-2-amino-6-benzoyl-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile;(7aR)-2-amino-6-(3,5-difluorobenzoyl)-3-methyl-7a-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;3-[5-[(7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 159486042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).