5-(cyclohexylamino)-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(cyclohexylamino)-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

C82H85F3N14O18S — CID 157236272

IUPAC5-(cyclohexylamino)-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(cyclohexylamino)-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
SMILESCCOC(=O)c1c(NC2CCCCC2)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(NC1CCCCC1)cc(=O)n2OCc1ccccc1
InChIInChI=1S/C24H28N4O4.C21H24N4O2.C19H16F3N3O7S.C18H17N3O5/c1-3-31-24(30)20-21(27-18-12-8-5-9-13-18)19-16(2)25-15-26-22(19)28(23(20)29)32-14-17-10-6-4-7-11-17;1-15-20-18(24-17-10-6-3-7-11-17)12-19(26)25(21(20)23-14-22-15)27-13-16-8-4-2-5-9-16;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/h4,6-7,10-11,15,18,27H,3,5,8-9,12-14H2,1-2H3;2,4-5,8-9,12,14,17,24H,3,6-7,10-11,13H2,1H3;4-8,10H,3,9H2,1-2H3;4-8,10,22H,3,9H2,1-2H3
InChIKeyAURDIRRZTCNVHY-UHFFFAOYSA-N
MW1643.72 g/mol
LogP10.87
Rot. Bonds24

About 5-(cyclohexylamino)-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(cyclohexylamino)-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-(cyclohexylamino)-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(cyclohexylamino)-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 157236272) has the molecular formula C82H85F3N14O18S and a molecular weight of 1643.72 g/mol. Its IUPAC name is 5-(cyclohexylamino)-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(cyclohexylamino)-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-(cyclohexylamino)-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(cyclohexylamino)-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 CID157236272
Molecular FormulaC82H85F3N14O18S
Molecular Weight1643.72 g/mol
Exact Mass1642.58
IUPAC Name5-(cyclohexylamino)-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(cyclohexylamino)-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
SMILESCCOC(=O)c1c(NC2CCCCC2)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(NC1CCCCC1)cc(=O)n2OCc1ccccc1
InChIInChI=1S/C24H28N4O4.C21H24N4O2.C19H16F3N3O7S.C18H17N3O5/c1-3-31-24(30)20-21(27-18-12-8-5-9-13-18)19-16(2)25-15-26-22(19)28(23(20)29)32-14-17-10-6-4-7-11-17;1-15-20-18(24-17-10-6-3-7-11-17)12-19(26)25(21(20)23-14-22-15)27-13-16-8-4-2-5-9-16;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/h4,6-7,10-11,15,18,27H,3,5,8-9,12-14H2,1-2H3;2,4-5,8-9,12,14,17,24H,3,6-7,10-11,13H2,1H3;4-8,10H,3,9H2,1-2H3;4-8,10,22H,3,9H2,1-2H3
InChIKeyAURDIRRZTCNVHY-UHFFFAOYSA-N
XLogP10.87
TPSA394.60 Ų
H-Bond Donors3
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001643.72
LogP ≤ 510.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1032

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'}

Analyze 5-(cyclohexylamino)-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(cyclohexylamino)-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-(cyclohexylamino)-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(cyclohexylamino)-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-(cyclohexylamino)-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(cyclohexylamino)-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 157236272) is 5-(cyclohexylamino)-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(cyclohexylamino)-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-(cyclohexylamino)-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(cyclohexylamino)-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-(cyclohexylamino)-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(cyclohexylamino)-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 CCOC(=O)c1c(NC2CCCCC2)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(NC1CCCCC1)cc(=O)n2OCc1ccccc1.
What is the InChIKey of 5-(cyclohexylamino)-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(cyclohexylamino)-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 AURDIRRZTCNVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4.C21H24N4O2.C19H16F3N3O7S.C18H17N3O5/c1-3-31-24(30)20-21(27-18-12-8-5-9-13-18)19-16(2)25-15-26-22(19)28(23(20)29)32-14-17-10-6-4-7-11-17;1-15-20-18(24-17-10-6-3-7-11-17)12-19(26)25(21(20)23-14-22-15)27-13-16-8-4-2-5-9-16;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/h4,6-7,10-11,15,18,27H,3,5,8-9,12-14H2,1-2H3;2,4-5,8-9,12,14,17,24H,3,6-7,10-11,13H2,1H3;4-8,10H,3,9H2,1-2H3;4-8,10,22H,3,9H2,1-2H3.
What are the key properties of 5-(cyclohexylamino)-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(cyclohexylamino)-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-(cyclohexylamino)-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(cyclohexylamino)-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 1643.72 g/mol, XLogP of 10.87, 24 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylamino)-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(cyclohexylamino)-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 157236272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).