methyl 4-[[2-[2-fluoro-5-[[4-[[2-[2-fluoro-5-[[4-[[2-(2-fluoro-5-methylphenyl)-5-(furan-2-yl)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-thiophen-3-ylpyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate

C61H47F3N12O4S — CID 142855981

IUPACmethyl 4-[[2-[2-fluoro-5-[[4-[[2-[2-fluoro-5-[[4-[[2-(2-fluoro-5-methylphenyl)-5-(furan-2-yl)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-thiophen-3-ylpyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1nc(-c2cc(Cc3nccc(Nc4nc(-c5cc(Cc6nccc(Nc7nc(-c8cc(C)ccc8F)ncc7-c7ccco7)c6C)ccc5F)ncc4-c4ccsc4)c3C)ccc2F)ncc1OC
InChIInChI=1S/C61H47F3N12O4S/c1-33-8-11-45(62)39(23-33)55-69-30-44(53-7-6-21-80-53)59(75-55)72-49-16-20-67-52(35(49)3)26-36-9-12-46(63)40(24-36)56-68-29-42(38-17-22-81-32-38)58(74-56)71-48-15-19-66-51(34(48)2)27-37-10-13-47(64)41(25-37)57-70-31-54(78-4)60(76-57)73-50-14-18-65-28-43(50)61(77)79-5/h6-25,28-32H,26-27H2,1-5H3,(H,65,70,73,76)(H,66,68,71,74)(H,67,69,72,75)
InChIKeyORTJBBBNZMKLGR-UHFFFAOYSA-N
MW1101.19 g/mol
LogP13.78
Rot. Bonds17

About methyl 4-[[2-[2-fluoro-5-[[4-[[2-[2-fluoro-5-[[4-[[2-(2-fluoro-5-methylphenyl)-5-(furan-2-yl)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-thiophen-3-ylpyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate

methyl 4-[[2-[2-fluoro-5-[[4-[[2-[2-fluoro-5-[[4-[[2-(2-fluoro-5-methylphenyl)-5-(furan-2-yl)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-thiophen-3-ylpyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 142855981) has the molecular formula C61H47F3N12O4S and a molecular weight of 1101.19 g/mol. Its IUPAC name is methyl 4-[[2-[2-fluoro-5-[[4-[[2-[2-fluoro-5-[[4-[[2-(2-fluoro-5-methylphenyl)-5-(furan-2-yl)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-thiophen-3-ylpyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-fluoro-5-[[4-[[2-[2-fluoro-5-[[4-[[2-(2-fluoro-5-methylphenyl)-5-(furan-2-yl)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-thiophen-3-ylpyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID142855981
Molecular FormulaC61H47F3N12O4S
Molecular Weight1101.19 g/mol
Exact Mass1100.35
IUPAC Namemethyl 4-[[2-[2-fluoro-5-[[4-[[2-[2-fluoro-5-[[4-[[2-(2-fluoro-5-methylphenyl)-5-(furan-2-yl)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-thiophen-3-ylpyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1nc(-c2cc(Cc3nccc(Nc4nc(-c5cc(Cc6nccc(Nc7nc(-c8cc(C)ccc8F)ncc7-c7ccco7)c6C)ccc5F)ncc4-c4ccsc4)c3C)ccc2F)ncc1OC
InChIInChI=1S/C61H47F3N12O4S/c1-33-8-11-45(62)39(23-33)55-69-30-44(53-7-6-21-80-53)59(75-55)72-49-16-20-67-52(35(49)3)26-36-9-12-46(63)40(24-36)56-68-29-42(38-17-22-81-32-38)58(74-56)71-48-15-19-66-51(34(48)2)27-37-10-13-47(64)41(25-37)57-70-31-54(78-4)60(76-57)73-50-14-18-65-28-43(50)61(77)79-5/h6-25,28-32H,26-27H2,1-5H3,(H,65,70,73,76)(H,66,68,71,74)(H,67,69,72,75)
InChIKeyORTJBBBNZMKLGR-UHFFFAOYSA-N
XLogP13.78
TPSA200.77 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.19
LogP ≤ 513.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze methyl 4-[[2-[2-fluoro-5-[[4-[[2-[2-fluoro-5-[[4-[[2-(2-fluoro-5-methylphenyl)-5-(furan-2-yl)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-thiophen-3-ylpyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[2-[1-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-[(3,4-difluorophenyl)methyl]-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl]ethoxy]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 135243166
5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,12,17(22),18,20-nonaene;N-phenyl-1-(3-pyridin-2-ylphenyl)ethanimine;N-phenyl-1-(3-pyridin-2-ylphenyl)methanimine;N-phenyl-1-(5-pyridin-2-ylthiophen-3-yl)methanimine;9-pyridin-2-yl-5,6-dihydrobenzo[h]quinoline;2-(4-pyridin-2-ylfuran-2-yl)pyridine;2-(3-pyridin-2-ylphenyl)pyridine;2-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]pyrimidine
CID 157645742
2-[3-(2-Fluoro-5-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine;3-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-5-methylbenzoic acid;tris(5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-methylbenzoic acid);2-methyl-5-[3-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid;2-methyl-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid;2-methyl-5-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 160295424
2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]furo[3,2-d]pyrimidin-4-amine;2-(5-fluoro-3-pyridinyl)-1-[2-(1H-indol-3-yl)ethyl]-7-propan-2-yl-2H-thieno[3,2-d]pyrimidine
CID 146599766
5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-N-methylpyridine-3-carboxamide;methanamine;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate
CID 157210032
Azane;5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxamide;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate
CID 157229994
4-[4-(2-fluoro-4-methylsulfonylanilino)-2H-furo[3,2-d]pyrimidin-1-yl]pyridine-2-carbaldehyde;N-(2-fluoro-4-methylsulfonylphenyl)-7-piperidin-4-ylfuro[3,2-d]pyrimidin-4-amine
CID 157575895
1-[5-[4-[5-(4-Fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-3-pyridinyl]propan-1-one;methanamine;methyl 5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]pyridine-3-carboxylate
CID 157724988
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-ethoxy-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide;8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-2-[(3-fluoro-4-methylphenyl)methyl]-3,4-dihydro-2,7-naphthyridin-1-one
CID 157855571
2-[(4,6-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-phenyl-2H-pyrrol-5-yl)pyrimidin-4-amine;2-[(4,6-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-pyridin-2-yl-2H-pyrrol-5-yl)pyrimidin-4-amine;2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-propyl-2H-pyrrol-5-yl)pyrimidin-4-amine;N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-2-[(2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine;2-[(2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-(3-thiophen-2-yl-2H-pyrrol-5-yl)pyrimidin-4-amine
CID 159727619
N-[5-(furan-2-yl)-2-pyridinyl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide;N-[5-(furan-3-yl)-2-pyridinyl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide;2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide;2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-thiophen-3-yl-2-pyridinyl)acetamide
CID 160283975
(5Z)-5-[[2-[[4-[[2-(furan-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;methane;(5Z)-5-[[2-[[4-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-thiophen-3-yl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 160718364

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-fluoro-5-[[4-[[2-[2-fluoro-5-[[4-[[2-(2-fluoro-5-methylphenyl)-5-(furan-2-yl)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-thiophen-3-ylpyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[2-[2-fluoro-5-[[4-[[2-[2-fluoro-5-[[4-[[2-(2-fluoro-5-methylphenyl)-5-(furan-2-yl)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-thiophen-3-ylpyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 142855981) is methyl 4-[[2-[2-fluoro-5-[[4-[[2-[2-fluoro-5-[[4-[[2-(2-fluoro-5-methylphenyl)-5-(furan-2-yl)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-thiophen-3-ylpyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-[2-fluoro-5-[[4-[[2-[2-fluoro-5-[[4-[[2-(2-fluoro-5-methylphenyl)-5-(furan-2-yl)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-thiophen-3-ylpyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[2-[2-fluoro-5-[[4-[[2-[2-fluoro-5-[[4-[[2-(2-fluoro-5-methylphenyl)-5-(furan-2-yl)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-thiophen-3-ylpyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate is COC(=O)c1cnccc1Nc1nc(-c2cc(Cc3nccc(Nc4nc(-c5cc(Cc6nccc(Nc7nc(-c8cc(C)ccc8F)ncc7-c7ccco7)c6C)ccc5F)ncc4-c4ccsc4)c3C)ccc2F)ncc1OC.
What is the InChIKey of methyl 4-[[2-[2-fluoro-5-[[4-[[2-[2-fluoro-5-[[4-[[2-(2-fluoro-5-methylphenyl)-5-(furan-2-yl)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-thiophen-3-ylpyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is ORTJBBBNZMKLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H47F3N12O4S/c1-33-8-11-45(62)39(23-33)55-69-30-44(53-7-6-21-80-53)59(75-55)72-49-16-20-67-52(35(49)3)26-36-9-12-46(63)40(24-36)56-68-29-42(38-17-22-81-32-38)58(74-56)71-48-15-19-66-51(34(48)2)27-37-10-13-47(64)41(25-37)57-70-31-54(78-4)60(76-57)73-50-14-18-65-28-43(50)61(77)79-5/h6-25,28-32H,26-27H2,1-5H3,(H,65,70,73,76)(H,66,68,71,74)(H,67,69,72,75).
What are the key properties of methyl 4-[[2-[2-fluoro-5-[[4-[[2-[2-fluoro-5-[[4-[[2-(2-fluoro-5-methylphenyl)-5-(furan-2-yl)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-thiophen-3-ylpyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate?
methyl 4-[[2-[2-fluoro-5-[[4-[[2-[2-fluoro-5-[[4-[[2-(2-fluoro-5-methylphenyl)-5-(furan-2-yl)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-thiophen-3-ylpyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 1101.19 g/mol, XLogP of 13.78, 17 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-fluoro-5-[[4-[[2-[2-fluoro-5-[[4-[[2-(2-fluoro-5-methylphenyl)-5-(furan-2-yl)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-thiophen-3-ylpyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]phenyl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 142855981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).