methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate

C34H31ClF3N7O4S — CID 164516699

IUPACmethyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1csc2c(-c3cc(Cl)ccc3OCCn3c(C)nc4cnc(N(C)C5CCN(CC(F)(F)F)CC5)c(C#N)c4c3=O)ccnc12
InChIInChI=1S/C34H31ClF3N7O4S/c1-19-42-26-16-41-31(43(2)21-7-10-44(11-8-21)18-34(36,37)38)24(15-39)28(26)32(46)45(19)12-13-49-27-5-4-20(35)14-23(27)22-6-9-40-29-25(33(47)48-3)17-50-30(22)29/h4-6,9,14,16-17,21H,7-8,10-13,18H2,1-3H3
InChIKeyIFPJOKSXDFPKRG-UHFFFAOYSA-N
MW726.18 g/mol
LogP6.23
Rot. Bonds9

About methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate

methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate (PubChem CID 164516699) has the molecular formula C34H31ClF3N7O4S and a molecular weight of 726.18 g/mol. Its IUPAC name is methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate
PubChem CID164516699
Molecular FormulaC34H31ClF3N7O4S
Molecular Weight726.18 g/mol
Exact Mass725.18
IUPAC Namemethyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1csc2c(-c3cc(Cl)ccc3OCCn3c(C)nc4cnc(N(C)C5CCN(CC(F)(F)F)CC5)c(C#N)c4c3=O)ccnc12
InChIInChI=1S/C34H31ClF3N7O4S/c1-19-42-26-16-41-31(43(2)21-7-10-44(11-8-21)18-34(36,37)38)24(15-39)28(26)32(46)45(19)12-13-49-27-5-4-20(35)14-23(27)22-6-9-40-29-25(33(47)48-3)17-50-30(22)29/h4-6,9,14,16-17,21H,7-8,10-13,18H2,1-3H3
InChIKeyIFPJOKSXDFPKRG-UHFFFAOYSA-N
XLogP6.23
TPSA126.47 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.18
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate
CID 164516168
7-[5-chloro-2-[2-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-ethylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 164516530
7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(dimethylsulfamoyl)thieno[3,2-b]pyridine-3-carboxamide
CID 164516638
7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 164516670
7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(2,2-difluoroethylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide
CID 164516631
7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 164515855
tert-butyl 7-[5-chloro-2-[2-(6-chloro-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate
CID 155571617
7-[5-chloro-2-[2-[5-cyano-6-(4,4-difluorocyclohexyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 155571132
7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[3-(trifluoromethyl)cyclobutyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 164711365
3-[2-[4-chloro-2-[3-(2-hydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]phenoxy]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazoline-5-carbonitrile;methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate
CID 164998220
7-[5-chloro-2-[2-[5-cyano-2-methyl-8-[methyl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 164516062
7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluoro-2-methylbutan-2-yl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
CID 164516600

Frequently Asked Questions

What is the IUPAC name of methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate (CID 164516699) is methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate is COC(=O)c1csc2c(-c3cc(Cl)ccc3OCCn3c(C)nc4cnc(N(C)C5CCN(CC(F)(F)F)CC5)c(C#N)c4c3=O)ccnc12.
What is the InChIKey of methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate?
The InChIKey is IFPJOKSXDFPKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClF3N7O4S/c1-19-42-26-16-41-31(43(2)21-7-10-44(11-8-21)18-34(36,37)38)24(15-39)28(26)32(46)45(19)12-13-49-27-5-4-20(35)14-23(27)22-6-9-40-29-25(33(47)48-3)17-50-30(22)29/h4-6,9,14,16-17,21H,7-8,10-13,18H2,1-3H3.
What are the key properties of methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate?
methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 726.18 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 164516699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).