tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C39H51F3N8O9S3 — CID 161058302

About tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 161058302) has the molecular formula C39H51F3N8O9S3 and a molecular weight of 929.08 g/mol. Its IUPAC name is tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 161058302
• Molecular Formula: C39H51F3N8O9S3
• Molecular Weight: 929.08 g/mol
• Exact Mass: 928.29
• IUPAC Name: tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: CSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)CC3)n1)CCN(C(=O)OC(C)(C)C)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C25H33N5O4S.C14H18F3N3O5S2/c1-25(2,3)34-24(32)30-11-10-19-20(16-30)26-22(35-4)27-21(19)28-12-14-29(15-13-28)23(31)33-17-18-8-6-5-7-9-18;1-13(2,3)24-12(21)20-6-5-8-9(7-20)18-11(26-4)19-10(8)25-27(22,23)14(15,16)17/h5-9H,10-17H2,1-4H3;5-7H2,1-4H3
• InChIKey: UDAXVAQXGXQZMK-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 186.79 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.08
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 161058302) is tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)CC3)n1)CCN(C(=O)OC(C)(C)C)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is UDAXVAQXGXQZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4S.C14H18F3N3O5S2/c1-25(2,3)34-24(32)30-11-10-19-20(16-30)26-22(35-4)27-21(19)28-12-14-29(15-13-28)23(31)33-17-18-8-6-5-7-9-18;1-13(2,3)24-12(21)20-6-5-8-9(7-20)18-11(26-4)19-10(8)25-27(22,23)14(15,16)17/h5-9H,10-17H2,1-4H3;5-7H2,1-4H3.

What are the key properties of tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 929.08 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 161058302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).