5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methyl-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

C92H95F3N16O18S — CID 159879272

IUPAC5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methyl-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
SMILESCCN(CC)c1ccc(CNc2cc(=O)n(OCc3ccccc3)c3ncnc(C)c23)cc1.CCOC(=O)c1c(NCc2ccc(N(CC)CC)cc2)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
InChIInChI=1S/C29H33N5O4.C26H29N5O2.C19H16F3N3O7S.C18H17N3O5/c1-5-33(6-2)23-15-13-21(14-16-23)17-30-26-24-20(4)31-19-32-27(24)34(28(35)25(26)29(36)37-7-3)38-18-22-11-9-8-10-12-22;1-4-30(5-2)22-13-11-20(12-14-22)16-27-23-15-24(32)31(26-25(23)19(3)28-18-29-26)33-17-21-9-7-6-8-10-21;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/h8-16,19,30H,5-7,17-18H2,1-4H3;6-15,18,27H,4-5,16-17H2,1-3H3;4-8,10H,3,9H2,1-2H3;4-8,10,22H,3,9H2,1-2H3
InChIKeyNTHYANMHFXTQCZ-UHFFFAOYSA-N
MW1801.93 g/mol
LogP12.30
Rot. Bonds32

About 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methyl-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

5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methyl-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 159879272) has the molecular formula C92H95F3N16O18S and a molecular weight of 1801.93 g/mol. Its IUPAC name is 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methyl-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 Name5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methyl-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 CID159879272
Molecular FormulaC92H95F3N16O18S
Molecular Weight1801.93 g/mol
Exact Mass1800.67
IUPAC Name5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methyl-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
SMILESCCN(CC)c1ccc(CNc2cc(=O)n(OCc3ccccc3)c3ncnc(C)c23)cc1.CCOC(=O)c1c(NCc2ccc(N(CC)CC)cc2)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
InChIInChI=1S/C29H33N5O4.C26H29N5O2.C19H16F3N3O7S.C18H17N3O5/c1-5-33(6-2)23-15-13-21(14-16-23)17-30-26-24-20(4)31-19-32-27(24)34(28(35)25(26)29(36)37-7-3)38-18-22-11-9-8-10-12-22;1-4-30(5-2)22-13-11-20(12-14-22)16-27-23-15-24(32)31(26-25(23)19(3)28-18-29-26)33-17-21-9-7-6-8-10-21;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/h8-16,19,30H,5-7,17-18H2,1-4H3;6-15,18,27H,4-5,16-17H2,1-3H3;4-8,10H,3,9H2,1-2H3;4-8,10,22H,3,9H2,1-2H3
InChIKeyNTHYANMHFXTQCZ-UHFFFAOYSA-N
XLogP12.30
TPSA401.08 Ų
H-Bond Donors3
H-Bond Acceptors34
Rotatable Bonds32
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001801.93
LogP ≤ 512.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methyl-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 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methyl-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 159879272) is 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methyl-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 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methyl-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 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methyl-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 CCN(CC)c1ccc(CNc2cc(=O)n(OCc3ccccc3)c3ncnc(C)c23)cc1.CCOC(=O)c1c(NCc2ccc(N(CC)CC)cc2)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.
What is the InChIKey of 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methyl-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 NTHYANMHFXTQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4.C26H29N5O2.C19H16F3N3O7S.C18H17N3O5/c1-5-33(6-2)23-15-13-21(14-16-23)17-30-26-24-20(4)31-19-32-27(24)34(28(35)25(26)29(36)37-7-3)38-18-22-11-9-8-10-12-22;1-4-30(5-2)22-13-11-20(12-14-22)16-27-23-15-24(32)31(26-25(23)19(3)28-18-29-26)33-17-21-9-7-6-8-10-21;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/h8-16,19,30H,5-7,17-18H2,1-4H3;6-15,18,27H,4-5,16-17H2,1-3H3;4-8,10H,3,9H2,1-2H3;4-8,10,22H,3,9H2,1-2H3.
What are the key properties of 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methyl-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?
5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methyl-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 1801.93 g/mol, XLogP of 12.30, 32 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-[[4-(diethylamino)phenyl]methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methyl-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 159879272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).