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

C37H34BrClF2N6O3 — CID 178064056

IUPACmethyl 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
SMILESCOC(=O)C12CCC(CC1)N(Cc1ccc(-c3cccc(-c4cccc(Nc5nc(C(F)F)nc6cc(Br)cnc56)c4C)c3Cl)nc1OC)C2
InChIInChI=1S/C37H34BrClF2N6O3/c1-20-24(6-5-9-27(20)43-33-31-29(16-22(38)17-42-31)44-34(46-33)32(40)41)25-7-4-8-26(30(25)39)28-11-10-21(35(45-28)49-2)18-47-19-37(36(48)50-3)14-12-23(47)13-15-37/h4-11,16-17,23,32H,12-15,18-19H2,1-3H3,(H,43,44,46)
InChIKeyTYYCHPLEOMFWJT-UHFFFAOYSA-N
MW764.07 g/mol
LogP9.09
Rot. Bonds9

About 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

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 (PubChem CID 178064056) has the molecular formula C37H34BrClF2N6O3 and a molecular weight of 764.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID178064056
Molecular FormulaC37H34BrClF2N6O3
Molecular Weight764.07 g/mol
Exact Mass762.15
IUPAC Namemethyl 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
SMILESCOC(=O)C12CCC(CC1)N(Cc1ccc(-c3cccc(-c4cccc(Nc5nc(C(F)F)nc6cc(Br)cnc56)c4C)c3Cl)nc1OC)C2
InChIInChI=1S/C37H34BrClF2N6O3/c1-20-24(6-5-9-27(20)43-33-31-29(16-22(38)17-42-31)44-34(46-33)32(40)41)25-7-4-8-26(30(25)39)28-11-10-21(35(45-28)49-2)18-47-19-37(36(48)50-3)14-12-23(47)13-15-37/h4-11,16-17,23,32H,12-15,18-19H2,1-3H3,(H,43,44,46)
InChIKeyTYYCHPLEOMFWJT-UHFFFAOYSA-N
XLogP9.09
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.07
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-dioxopyrimido[4,5-d]pyrimidin-5-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 177214228
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-[(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
2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid
CID 146297136
2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid
CID 146297257
2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)ethanone
CID 167666424
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
2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-methylidenecyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid
CID 157073764
5-[3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one
CID 177215129
5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 177215392

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C12CCC(CC1)N(Cc1ccc(-c3cccc(-c4cccc(Nc5nc(C(F)F)nc6cc(Br)cnc56)c4C)c3Cl)nc1OC)C2.
What is the InChIKey of 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?
The InChIKey is TYYCHPLEOMFWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34BrClF2N6O3/c1-20-24(6-5-9-27(20)43-33-31-29(16-22(38)17-42-31)44-34(46-33)32(40)41)25-7-4-8-26(30(25)39)28-11-10-21(35(45-28)49-2)18-47-19-37(36(48)50-3)14-12-23(47)13-15-37/h4-11,16-17,23,32H,12-15,18-19H2,1-3H3,(H,43,44,46).
What are the key properties of 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?
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 has a molecular weight of 764.07 g/mol, XLogP of 9.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178064056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).