tert-butyl 2-methylsulfanyl-4-(4-phenacylpiperazin-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

C39H51F3N8O8S3 — CID 161357682

IUPACtert-butyl 2-methylsulfanyl-4-(4-phenacylpiperazin-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
SMILESCSc1nc2c(c(N3CCN(CC(=O)c4ccccc4)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
InChIInChI=1S/C25H33N5O3S.C14H18F3N3O5S2/c1-25(2,3)33-24(32)30-11-10-19-20(16-30)26-23(34-4)27-22(19)29-14-12-28(13-15-29)17-21(31)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
InChIKeyVOTJNFREWKCWCL-UHFFFAOYSA-N
MW913.08 g/mol
LogP6.22
Rot. Bonds8

About tert-butyl 2-methylsulfanyl-4-(4-phenacylpiperazin-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-phenacylpiperazin-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 161357682) has the molecular formula C39H51F3N8O8S3 and a molecular weight of 913.08 g/mol. Its IUPAC name is tert-butyl 2-methylsulfanyl-4-(4-phenacylpiperazin-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 Nametert-butyl 2-methylsulfanyl-4-(4-phenacylpiperazin-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 CID161357682
Molecular FormulaC39H51F3N8O8S3
Molecular Weight913.08 g/mol
Exact Mass912.29
IUPAC Nametert-butyl 2-methylsulfanyl-4-(4-phenacylpiperazin-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
SMILESCSc1nc2c(c(N3CCN(CC(=O)c4ccccc4)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
InChIInChI=1S/C25H33N5O3S.C14H18F3N3O5S2/c1-25(2,3)33-24(32)30-11-10-19-20(16-30)26-23(34-4)27-22(19)29-14-12-28(13-15-29)17-21(31)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
InChIKeyVOTJNFREWKCWCL-UHFFFAOYSA-N
XLogP6.22
TPSA177.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.08
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 2-methylsulfanyl-4-(4-phenacylpiperazin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylsulfanyl-4-(4-phenacylpiperazin-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-phenacylpiperazin-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 161357682) is tert-butyl 2-methylsulfanyl-4-(4-phenacylpiperazin-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-phenacylpiperazin-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-phenacylpiperazin-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(CC(=O)c4ccccc4)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-phenacylpiperazin-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 VOTJNFREWKCWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3S.C14H18F3N3O5S2/c1-25(2,3)33-24(32)30-11-10-19-20(16-30)26-23(34-4)27-22(19)29-14-12-28(13-15-29)17-21(31)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-phenacylpiperazin-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-phenacylpiperazin-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 913.08 g/mol, XLogP of 6.22, 8 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-phenacylpiperazin-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 161357682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).