8-hydroxy-4-methyl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one

C39H34F6N10O6 — CID 158488899

IUPAC8-hydroxy-4-methyl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ncnc2c1c(NCc1ccc(OCC(F)(F)F)nc1)cc(=O)n2O.Cc1ncnc2c1c(NCc1ccc(OCC(F)(F)F)nc1)cc(=O)n2OCc1ccccc1
InChIInChI=1S/C23H20F3N5O3.C16H14F3N5O3/c1-15-21-18(27-10-17-7-8-19(28-11-17)33-13-23(24,25)26)9-20(32)31(22(21)30-14-29-15)34-12-16-5-3-2-4-6-16;1-9-14-11(4-13(25)24(26)15(14)23-8-22-9)20-5-10-2-3-12(21-6-10)27-7-16(17,18)19/h2-9,11,14,27H,10,12-13H2,1H3;2-4,6,8,20,26H,5,7H2,1H3
InChIKeyHILJVQXZUNNBNG-UHFFFAOYSA-N
MW852.75 g/mol
LogP5.96
Rot. Bonds13

About 8-hydroxy-4-methyl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one

8-hydroxy-4-methyl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158488899) has the molecular formula C39H34F6N10O6 and a molecular weight of 852.75 g/mol. Its IUPAC name is 8-hydroxy-4-methyl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-hydroxy-4-methyl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID158488899
Molecular FormulaC39H34F6N10O6
Molecular Weight852.75 g/mol
Exact Mass852.26
IUPAC Name8-hydroxy-4-methyl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ncnc2c1c(NCc1ccc(OCC(F)(F)F)nc1)cc(=O)n2O.Cc1ncnc2c1c(NCc1ccc(OCC(F)(F)F)nc1)cc(=O)n2OCc1ccccc1
InChIInChI=1S/C23H20F3N5O3.C16H14F3N5O3/c1-15-21-18(27-10-17-7-8-19(28-11-17)33-13-23(24,25)26)9-20(32)31(22(21)30-14-29-15)34-12-16-5-3-2-4-6-16;1-9-14-11(4-13(25)24(26)15(14)23-8-22-9)20-5-10-2-3-12(21-6-10)27-7-16(17,18)19/h2-9,11,14,27H,10,12-13H2,1H3;2-4,6,8,20,26H,5,7H2,1H3
InChIKeyHILJVQXZUNNBNG-UHFFFAOYSA-N
XLogP5.96
TPSA193.32 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.75
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze 8-hydroxy-4-methyl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

1-[3-Methyl-4-[3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl]oxyphenyl]-3-[4-(trifluoromethyl)pyridin-2-yl]urea
CID 58587746
8-Butoxy-4-methyl-5-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one
CID 89736847
N-(2,6-difluorophenyl)-4-[2-methyl-5-[2-(piperidin-4-ylamino)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-4-yl]piperidine-1-carboxamide
CID 90100286
4-[[1-[4-[1-[(2,6-Difluorophenyl)carbamoyl]piperidin-4-yl]-2-methylpyrimidin-5-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]piperidine-1-carboxylic acid
CID 90100581
8-(benzyloxy)-4-methyl-5-(((6-(2,2,2-trifluoroethoxy)pyridin-3-yl)methyl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 117725580
8-(benzyloxy)-4-methyl-5-((4-(trifluoromethoxy)benzyl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 117725585
8-(benzyloxy)-4-methyl-5-(((2-(2,2,2-trifluoroethoxy)pyridin-3-yl)methyl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 117725621
8-hydroxy-4-methyl-5-(((6-(2,2,2-trifluoroethoxy)pyridin-3-yl)methyl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 117725678
8-hydroxy-4-methyl-5-(((2-(2,2,2-trifluoroethoxy)pyridin-3-yl)methyl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 117725787
N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[6-(trifluoromethyl)pyridin-2-yl]oxyethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide
CID 118377936
N-(2,6-difluorophenyl)-4-[5-[1-fluoro-2-[6-(trifluoromethyl)pyridin-2-yl]oxyethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide
CID 118378047
N-(2,6-difluorophenyl)-4-[5-[(Z)-N-hydroxy-C-[[6-(trifluoromethyl)pyridin-2-yl]oxymethyl]carbonimidoyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide
CID 118378092

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-4-methyl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-hydroxy-4-methyl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one (CID 158488899) is 8-hydroxy-4-methyl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-hydroxy-4-methyl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-hydroxy-4-methyl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one is Cc1ncnc2c1c(NCc1ccc(OCC(F)(F)F)nc1)cc(=O)n2O.Cc1ncnc2c1c(NCc1ccc(OCC(F)(F)F)nc1)cc(=O)n2OCc1ccccc1.
What is the InChIKey of 8-hydroxy-4-methyl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is HILJVQXZUNNBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O3.C16H14F3N5O3/c1-15-21-18(27-10-17-7-8-19(28-11-17)33-13-23(24,25)26)9-20(32)31(22(21)30-14-29-15)34-12-16-5-3-2-4-6-16;1-9-14-11(4-13(25)24(26)15(14)23-8-22-9)20-5-10-2-3-12(21-6-10)27-7-16(17,18)19/h2-9,11,14,27H,10,12-13H2,1H3;2-4,6,8,20,26H,5,7H2,1H3.
What are the key properties of 8-hydroxy-4-methyl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one?
8-hydroxy-4-methyl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 852.75 g/mol, XLogP of 5.96, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-4-methyl-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158488899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).