methyl (4R)-6-[[(8aS)-2-[3-(4-cyano-2,6-dimethylphenyl)prop-2-ynyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C34H31ClFN7O3S — CID 137385267

About methyl (4R)-6-[[(8aS)-2-[3-(4-cyano-2,6-dimethylphenyl)prop-2-ynyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl (4R)-6-[[(8aS)-2-[3-(4-cyano-2,6-dimethylphenyl)prop-2-ynyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 137385267) has the molecular formula C34H31ClFN7O3S and a molecular weight of 672.19 g/mol. Its IUPAC name is methyl (4R)-6-[[(8aS)-2-[3-(4-cyano-2,6-dimethylphenyl)prop-2-ynyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-6-[[(8aS)-2-[3-(4-cyano-2,6-dimethylphenyl)prop-2-ynyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 137385267
• Molecular Formula: C34H31ClFN7O3S
• Molecular Weight: 672.19 g/mol
• Exact Mass: 671.19
• IUPAC Name: methyl (4R)-6-[[(8aS)-2-[3-(4-cyano-2,6-dimethylphenyl)prop-2-ynyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(CN2CCN3C(=O)N(CC#Cc4c(C)cc(C#N)cc4C)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C34H31ClFN7O3S/c1-20-13-22(16-37)14-21(2)25(20)5-4-9-42-18-24-17-41(10-11-43(24)34(42)45)19-28-29(33(44)46-3)30(26-7-6-23(36)15-27(26)35)40-31(39-28)32-38-8-12-47-32/h6-8,12-15,24,30H,9-11,17-19H2,1-3H3,(H,39,40)/t24-,30-/m0/s1
• InChIKey: ACISPCPOAZVJRA-NGQVCNFZSA-N
• XLogP: 4.42
• TPSA: 114.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.19
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-[[(8aS)-2-[3-(4-cyano-2,6-dimethylphenyl)prop-2-ynyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (4R)-6-[[(8aS)-2-[3-(4-cyano-2,6-dimethylphenyl)prop-2-ynyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 137385267) is methyl (4R)-6-[[(8aS)-2-[3-(4-cyano-2,6-dimethylphenyl)prop-2-ynyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4R)-6-[[(8aS)-2-[3-(4-cyano-2,6-dimethylphenyl)prop-2-ynyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl (4R)-6-[[(8aS)-2-[3-(4-cyano-2,6-dimethylphenyl)prop-2-ynyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN3C(=O)N(CC#Cc4c(C)cc(C#N)cc4C)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of methyl (4R)-6-[[(8aS)-2-[3-(4-cyano-2,6-dimethylphenyl)prop-2-ynyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is ACISPCPOAZVJRA-NGQVCNFZSA-N. The full InChI is InChI=1S/C34H31ClFN7O3S/c1-20-13-22(16-37)14-21(2)25(20)5-4-9-42-18-24-17-41(10-11-43(24)34(42)45)19-28-29(33(44)46-3)30(26-7-6-23(36)15-27(26)35)40-31(39-28)32-38-8-12-47-32/h6-8,12-15,24,30H,9-11,17-19H2,1-3H3,(H,39,40)/t24-,30-/m0/s1.

What are the key properties of methyl (4R)-6-[[(8aS)-2-[3-(4-cyano-2,6-dimethylphenyl)prop-2-ynyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methyl (4R)-6-[[(8aS)-2-[3-(4-cyano-2,6-dimethylphenyl)prop-2-ynyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 672.19 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-6-[[(8aS)-2-[3-(4-cyano-2,6-dimethylphenyl)prop-2-ynyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 137385267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).