5-[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]-2-fluorobenzonitrile;2-amino-6-(cyclohexanecarbonyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-2-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-3-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one

C91H86F2N20O8S4 — CID 160982155

About 5-[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]-2-fluorobenzonitrile;2-amino-6-(cyclohexanecarbonyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-2-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-3-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one

5-[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]-2-fluorobenzonitrile;2-amino-6-(cyclohexanecarbonyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-2-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-3-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 160982155) has the molecular formula C91H86F2N20O8S4 and a molecular weight of 1754.08 g/mol. Its IUPAC name is 5-[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]-2-fluorobenzonitrile;2-amino-6-(cyclohexanecarbonyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-2-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-3-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[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]-2-fluorobenzonitrile;2-amino-6-(cyclohexanecarbonyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-2-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-3-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
• PubChem CID: 160982155
• Molecular Formula: C91H86F2N20O8S4
• Molecular Weight: 1754.08 g/mol
• Exact Mass: 1752.58
• IUPAC Name: 5-[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]-2-fluorobenzonitrile;2-amino-6-(cyclohexanecarbonyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-2-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-3-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
• SMILES: CC#Cc1cncc(-c2ccc(C34CN(C(=O)C5CCCCC5)CC3C(=O)N(C)C(N)=N4)s2)c1.CN1C(=O)C2CN(C(=O)c3c[nH]c4ccccc34)CC2(c2cccs2)N=C1N.CN1C(=O)C2CN(C(=O)c3cc4ccccc4[nH]3)CC2(c2cccs2)N=C1N.CN1C(=O)C2CN(C(=O)c3cccc(F)c3)C[C@]2(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N
• InChI: InChI=1S/C26H29N5O2S.C25H19F2N5O2S.2C20H19N5O2S/c1-3-7-17-12-19(14-28-13-17)21-10-11-22(34-21)26-16-31(23(32)18-8-5-4-6-9-18)15-20(26)24(33)30(2)25(27)29-26;1-31-23(34)19-11-32(22(33)15-3-2-4-18(26)8-15)13-25(19,30-24(31)29)21-9-17(12-35-21)14-5-6-20(27)16(7-14)10-28;1-24-18(27)14-10-25(11-20(14,23-19(24)21)16-7-4-8-28-16)17(26)13-9-22-15-6-3-2-5-12(13)15;1-24-17(26)13-10-25(11-20(13,23-19(24)21)16-7-4-8-28-16)18(27)15-9-12-5-2-3-6-14(12)22-15/h10-14,18,20H,4-6,8-9,15-16H2,1-2H3,(H2,27,29);2-9,12,19H,11,13H2,1H3,(H2,29,30);2-9,14,22H,10-11H2,1H3,(H2,21,23);2-9,13,22H,10-11H2,1H3,(H2,21,23)/t;19?,25-;;/m.0../s1
• InChIKey: SZQQLXUIBCUJMU-WMNOATROSA-N
• XLogP: 10.49
• TPSA: 384.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1754.08
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[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]-2-fluorobenzonitrile;2-amino-6-(cyclohexanecarbonyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-2-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-3-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?

The IUPAC name of 5-[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]-2-fluorobenzonitrile;2-amino-6-(cyclohexanecarbonyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-2-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-3-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one (CID 160982155) is 5-[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]-2-fluorobenzonitrile;2-amino-6-(cyclohexanecarbonyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-2-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-3-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 5-[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]-2-fluorobenzonitrile;2-amino-6-(cyclohexanecarbonyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-2-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-3-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one is CC#Cc1cncc(-c2ccc(C34CN(C(=O)C5CCCCC5)CC3C(=O)N(C)C(N)=N4)s2)c1.CN1C(=O)C2CN(C(=O)c3c[nH]c4ccccc34)CC2(c2cccs2)N=C1N.CN1C(=O)C2CN(C(=O)c3cc4ccccc4[nH]3)CC2(c2cccs2)N=C1N.CN1C(=O)C2CN(C(=O)c3cccc(F)c3)C[C@]2(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N.

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

The InChIKey is SZQQLXUIBCUJMU-WMNOATROSA-N. The full InChI is InChI=1S/C26H29N5O2S.C25H19F2N5O2S.2C20H19N5O2S/c1-3-7-17-12-19(14-28-13-17)21-10-11-22(34-21)26-16-31(23(32)18-8-5-4-6-9-18)15-20(26)24(33)30(2)25(27)29-26;1-31-23(34)19-11-32(22(33)15-3-2-4-18(26)8-15)13-25(19,30-24(31)29)21-9-17(12-35-21)14-5-6-20(27)16(7-14)10-28;1-24-18(27)14-10-25(11-20(14,23-19(24)21)16-7-4-8-28-16)17(26)13-9-22-15-6-3-2-5-12(13)15;1-24-17(26)13-10-25(11-20(13,23-19(24)21)16-7-4-8-28-16)18(27)15-9-12-5-2-3-6-14(12)22-15/h10-14,18,20H,4-6,8-9,15-16H2,1-2H3,(H2,27,29);2-9,12,19H,11,13H2,1H3,(H2,29,30);2-9,14,22H,10-11H2,1H3,(H2,21,23);2-9,13,22H,10-11H2,1H3,(H2,21,23)/t;19?,25-;;/m.0../s1.

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

5-[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]-2-fluorobenzonitrile;2-amino-6-(cyclohexanecarbonyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-2-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-3-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 1754.08 g/mol, XLogP of 10.49, 10 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[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]-2-fluorobenzonitrile;2-amino-6-(cyclohexanecarbonyl)-3-methyl-7a-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-2-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one;2-amino-6-(1H-indole-3-carbonyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 160982155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).