tert-butyl N-[[3-[[(4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidin-5-yl)amino]methyl]phenyl]methyl]carbamate;ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-5-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate

C96H99F3N16O22S — CID 158712803

About tert-butyl N-[[3-[[(4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidin-5-yl)amino]methyl]phenyl]methyl]carbamate;ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-5-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate

tert-butyl N-[[3-[[(4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidin-5-yl)amino]methyl]phenyl]methyl]carbamate;ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-5-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 158712803) has the molecular formula C96H99F3N16O22S and a molecular weight of 1918.00 g/mol. Its IUPAC name is tert-butyl N-[[3-[[(4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidin-5-yl)amino]methyl]phenyl]methyl]carbamate;ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-5-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[[(4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidin-5-yl)amino]methyl]phenyl]methyl]carbamate;ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-5-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 158712803
• Molecular Formula: C96H99F3N16O22S
• Molecular Weight: 1918.00 g/mol
• Exact Mass: 1916.68
• IUPAC Name: tert-butyl N-[[3-[[(4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidin-5-yl)amino]methyl]phenyl]methyl]carbamate;ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-5-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1c(NCc2cccc(CNC(=O)OC(C)(C)C)c2)c2c(C)ncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(O)c2c(C)ncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2c(C)ncnc2n(OCc2ccccc2)c1=O.Cc1ncnc2c1c(NCc1cccc(CNC(=O)OC(C)(C)C)c1)cc(=O)n2OCc1ccccc1
• InChI: InChI=1S/C31H35N5O6.C28H31N5O4.C19H16F3N3O7S.C18H17N3O5/c1-6-40-29(38)25-26(32-16-22-13-10-14-23(15-22)17-33-30(39)42-31(3,4)5)24-20(2)34-19-35-27(24)36(28(25)37)41-18-21-11-8-7-9-12-21;1-19-25-23(29-15-21-11-8-12-22(13-21)16-30-27(35)37-28(2,3)4)14-24(34)33(26(25)32-18-31-19)36-17-20-9-6-5-7-10-20;1-3-30-18(27)14-15(32-33(28,29)19(20,21)22)13-11(2)23-10-24-16(13)25(17(14)26)31-9-12-7-5-4-6-8-12;1-3-25-18(24)14-15(22)13-11(2)19-10-20-16(13)21(17(14)23)26-9-12-7-5-4-6-8-12/h7-15,19,32H,6,16-18H2,1-5H3,(H,33,39);5-14,18,29H,15-17H2,1-4H3,(H,30,35);4-8,10H,3,9H2,1-2H3;4-8,10,22H,3,9H2,1-2H3
• InChIKey: IIYCIUKPTJBTJG-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 471.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 30
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1918.00
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

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 N-[[3-[[(4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidin-5-yl)amino]methyl]phenyl]methyl]carbamate;ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-5-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl N-[[3-[[(4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidin-5-yl)amino]methyl]phenyl]methyl]carbamate;ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-5-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate (CID 158712803) is tert-butyl N-[[3-[[(4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidin-5-yl)amino]methyl]phenyl]methyl]carbamate;ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-5-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl N-[[3-[[(4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidin-5-yl)amino]methyl]phenyl]methyl]carbamate;ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-5-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl N-[[3-[[(4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidin-5-yl)amino]methyl]phenyl]methyl]carbamate;ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-5-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1c(NCc2cccc(CNC(=O)OC(C)(C)C)c2)c2c(C)ncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(O)c2c(C)ncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2c(C)ncnc2n(OCc2ccccc2)c1=O.Cc1ncnc2c1c(NCc1cccc(CNC(=O)OC(C)(C)C)c1)cc(=O)n2OCc1ccccc1.

What is the InChIKey of tert-butyl N-[[3-[[(4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidin-5-yl)amino]methyl]phenyl]methyl]carbamate;ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-5-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is IIYCIUKPTJBTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O6.C28H31N5O4.C19H16F3N3O7S.C18H17N3O5/c1-6-40-29(38)25-26(32-16-22-13-10-14-23(15-22)17-33-30(39)42-31(3,4)5)24-20(2)34-19-35-27(24)36(28(25)37)41-18-21-11-8-7-9-12-21;1-19-25-23(29-15-21-11-8-12-22(13-21)16-30-27(35)37-28(2,3)4)14-24(34)33(26(25)32-18-31-19)36-17-20-9-6-5-7-10-20;1-3-30-18(27)14-15(32-33(28,29)19(20,21)22)13-11(2)23-10-24-16(13)25(17(14)26)31-9-12-7-5-4-6-8-12;1-3-25-18(24)14-15(22)13-11(2)19-10-20-16(13)21(17(14)23)26-9-12-7-5-4-6-8-12/h7-15,19,32H,6,16-18H2,1-5H3,(H,33,39);5-14,18,29H,15-17H2,1-4H3,(H,30,35);4-8,10H,3,9H2,1-2H3;4-8,10,22H,3,9H2,1-2H3.

What are the key properties of tert-butyl N-[[3-[[(4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidin-5-yl)amino]methyl]phenyl]methyl]carbamate;ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-5-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate?

tert-butyl N-[[3-[[(4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidin-5-yl)amino]methyl]phenyl]methyl]carbamate;ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-5-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 1918.00 g/mol, XLogP of 12.65, 30 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[[(4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidin-5-yl)amino]methyl]phenyl]methyl]carbamate;ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-5-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 158712803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).