ethyl 5-(2,3-dihydro-1H-inden-1-ylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate

C44H38F3N7O11S — CID 162219016

About ethyl 5-(2,3-dihydro-1H-inden-1-ylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 5-(2,3-dihydro-1H-inden-1-ylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 162219016) has the molecular formula C44H38F3N7O11S and a molecular weight of 929.89 g/mol. Its IUPAC name is ethyl 5-(2,3-dihydro-1H-inden-1-ylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(2,3-dihydro-1H-inden-1-ylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 162219016
• Molecular Formula: C44H38F3N7O11S
• Molecular Weight: 929.89 g/mol
• Exact Mass: 929.23
• IUPAC Name: ethyl 5-(2,3-dihydro-1H-inden-1-ylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1c(NC2CCc3ccccc32)c2cncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2cncnc2n(OCc2ccccc2)c1=O
• InChI: InChI=1S/C26H24N4O4.C18H14F3N3O7S/c1-2-33-26(32)22-23(29-21-13-12-18-10-6-7-11-19(18)21)20-14-27-16-28-24(20)30(25(22)31)34-15-17-8-4-3-5-9-17;1-2-29-17(26)13-14(31-32(27,28)18(19,20)21)12-8-22-10-23-15(12)24(16(13)25)30-9-11-6-4-3-5-7-11/h3-11,14,16,21,29H,2,12-13,15H2,1H3;3-8,10H,2,9H2,1H3
• InChIKey: ZTWDXRSYVHWWIT-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 222.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.89
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3-dihydro-1H-inden-1-ylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(2,3-dihydro-1H-inden-1-ylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate (CID 162219016) is ethyl 5-(2,3-dihydro-1H-inden-1-ylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-(2,3-dihydro-1H-inden-1-ylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(2,3-dihydro-1H-inden-1-ylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1c(NC2CCc3ccccc32)c2cncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2cncnc2n(OCc2ccccc2)c1=O.

What is the InChIKey of ethyl 5-(2,3-dihydro-1H-inden-1-ylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is ZTWDXRSYVHWWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4.C18H14F3N3O7S/c1-2-33-26(32)22-23(29-21-13-12-18-10-6-7-11-19(18)21)20-14-27-16-28-24(20)30(25(22)31)34-15-17-8-4-3-5-9-17;1-2-29-17(26)13-14(31-32(27,28)18(19,20)21)12-8-22-10-23-15(12)24(16(13)25)30-9-11-6-4-3-5-7-11/h3-11,14,16,21,29H,2,12-13,15H2,1H3;3-8,10H,2,9H2,1H3.

What are the key properties of ethyl 5-(2,3-dihydro-1H-inden-1-ylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate?

ethyl 5-(2,3-dihydro-1H-inden-1-ylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 929.89 g/mol, XLogP of 5.52, 14 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(2,3-dihydro-1H-inden-1-ylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 162219016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).