methyl 1-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-ethenylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate

C37H35ClF2N6O3 — CID 178064054

IUPACmethyl 1-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-ethenylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
SMILESC=Cc1cnc2c(Nc3cccc(-c4cccc(-c5ccc(CN6CCC(C(=O)OC)CC6)c(OC)n5)c4Cl)c3C)nc(C(F)F)nc2c1
InChIInChI=1S/C37H35ClF2N6O3/c1-5-22-18-30-32(41-19-22)34(45-35(43-30)33(39)40)42-28-11-7-8-25(21(28)2)26-9-6-10-27(31(26)38)29-13-12-24(36(44-29)48-3)20-46-16-14-23(15-17-46)37(47)49-4/h5-13,18-19,23,33H,1,14-17,20H2,2-4H3,(H,42,43,45)
InChIKeyDYEWAXSADVMPEP-UHFFFAOYSA-N
MW685.18 g/mol
LogP8.43
Rot. Bonds10

About methyl 1-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-ethenylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate

methyl 1-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-ethenylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate (PubChem CID 178064054) has the molecular formula C37H35ClF2N6O3 and a molecular weight of 685.18 g/mol. Its IUPAC name is methyl 1-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-ethenylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-ethenylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
PubChem CID178064054
Molecular FormulaC37H35ClF2N6O3
Molecular Weight685.18 g/mol
Exact Mass684.24
IUPAC Namemethyl 1-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-ethenylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
SMILESC=Cc1cnc2c(Nc3cccc(-c4cccc(-c5ccc(CN6CCC(C(=O)OC)CC6)c(OC)n5)c4Cl)c3C)nc(C(F)F)nc2c1
InChIInChI=1S/C37H35ClF2N6O3/c1-5-22-18-30-32(41-19-22)34(45-35(43-30)33(39)40)42-28-11-7-8-25(21(28)2)26-9-6-10-27(31(26)38)29-13-12-24(36(44-29)48-3)20-46-16-14-23(15-17-46)37(47)49-4/h5-13,18-19,23,33H,1,14-17,20H2,2-4H3,(H,42,43,45)
InChIKeyDYEWAXSADVMPEP-UHFFFAOYSA-N
XLogP8.43
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.18
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-ethenylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[[6-[2-chloro-3-[3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 177214228
methyl 2-[[6-[3-[3-[[7-bromo-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylate
CID 178064056
ethyl 4-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-methylamino]bicyclo[2.2.1]heptane-1-carboxylate
CID 178064071
1-[[6-[2-chloro-3-[3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 177214627
ethyl 1-[[6-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
CID 177214302
methyl 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate
CID 167437030
methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-4-carboxylate
CID 166066360
ethyl 1-[[6-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
CID 177214420
methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate
CID 166066374
ethyl 1-[[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
CID 177214546
ethyl 1-[(1S)-5-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
CID 167374570
1-[4-[[6-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 146207008

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-ethenylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-ethenylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate (CID 178064054) is methyl 1-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-ethenylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-ethenylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-ethenylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate is C=Cc1cnc2c(Nc3cccc(-c4cccc(-c5ccc(CN6CCC(C(=O)OC)CC6)c(OC)n5)c4Cl)c3C)nc(C(F)F)nc2c1.
What is the InChIKey of methyl 1-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-ethenylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate?
The InChIKey is DYEWAXSADVMPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClF2N6O3/c1-5-22-18-30-32(41-19-22)34(45-35(43-30)33(39)40)42-28-11-7-8-25(21(28)2)26-9-6-10-27(31(26)38)29-13-12-24(36(44-29)48-3)20-46-16-14-23(15-17-46)37(47)49-4/h5-13,18-19,23,33H,1,14-17,20H2,2-4H3,(H,42,43,45).
What are the key properties of methyl 1-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-ethenylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate?
methyl 1-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-ethenylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate has a molecular weight of 685.18 g/mol, XLogP of 8.43, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[6-[2-chloro-3-[3-[[2-(difluoromethyl)-7-ethenylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 178064054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).