3-[[1-[4-[2-[[1-[3-[2-[[1-ethyl-6-[(2-methylpyrimidin-4-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]propyl]-6-[(2-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]butan-2-yl]-6-[(1-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-2,4-dimethylphenol

C62H67N21O3 — CID 178022436

IUPAC3-[[1-[4-[2-[[1-[3-[2-[[1-ethyl-6-[(2-methylpyrimidin-4-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]propyl]-6-[(2-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]butan-2-yl]-6-[(1-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-2,4-dimethylphenol
SMILESCCn1nc(Nc2c(CCCn3nc(Nc4c(CCC(C)n5nc(Nc6c(C)ccc(O)c6C)c6cnc(Nc7ccn(C)n7)cc65)ccc(O)c4C)c4cnc(Nc5ccnn5C)cc43)ccc(O)c2C)c2cnc(Nc3ccnc(C)n3)cc21
InChIInChI=1S/C62H67N21O3/c1-10-81-45-28-53(69-51-21-24-63-39(7)68-51)64-31-42(45)60(76-81)73-58-37(5)49(85)19-16-40(58)12-11-26-82-46-29-55(71-56-22-25-67-80(56)9)66-32-43(46)61(77-82)74-59-38(6)50(86)20-17-41(59)15-14-35(3)83-47-30-54(70-52-23-27-79(8)75-52)65-33-44(47)62(78-83)72-57-34(2)13-18-48(84)36(57)4/h13,16-25,27-33,35,84-86H,10-12,14-15,26H2,1-9H3,(H,66,71)(H,72,78)(H,73,76)(H,74,77)(H,65,70,75)(H,63,64,68,69)
InChIKeyQGKNMXXOBNKLOD-UHFFFAOYSA-N
MW1154.36 g/mol
LogP12.14
Rot. Bonds21

About 3-[[1-[4-[2-[[1-[3-[2-[[1-ethyl-6-[(2-methylpyrimidin-4-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]propyl]-6-[(2-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]butan-2-yl]-6-[(1-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-2,4-dimethylphenol

3-[[1-[4-[2-[[1-[3-[2-[[1-ethyl-6-[(2-methylpyrimidin-4-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]propyl]-6-[(2-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]butan-2-yl]-6-[(1-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-2,4-dimethylphenol (PubChem CID 178022436) has the molecular formula C62H67N21O3 and a molecular weight of 1154.36 g/mol. Its IUPAC name is 3-[[1-[4-[2-[[1-[3-[2-[[1-ethyl-6-[(2-methylpyrimidin-4-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]propyl]-6-[(2-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]butan-2-yl]-6-[(1-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-2,4-dimethylphenol.

Molecular Properties

Compound Name3-[[1-[4-[2-[[1-[3-[2-[[1-ethyl-6-[(2-methylpyrimidin-4-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]propyl]-6-[(2-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]butan-2-yl]-6-[(1-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-2,4-dimethylphenol
PubChem CID178022436
Molecular FormulaC62H67N21O3
Molecular Weight1154.36 g/mol
Exact Mass1153.57
IUPAC Name3-[[1-[4-[2-[[1-[3-[2-[[1-ethyl-6-[(2-methylpyrimidin-4-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]propyl]-6-[(2-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]butan-2-yl]-6-[(1-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-2,4-dimethylphenol
SMILESCCn1nc(Nc2c(CCCn3nc(Nc4c(CCC(C)n5nc(Nc6c(C)ccc(O)c6C)c6cnc(Nc7ccn(C)n7)cc65)ccc(O)c4C)c4cnc(Nc5ccnn5C)cc43)ccc(O)c2C)c2cnc(Nc3ccnc(C)n3)cc21
InChIInChI=1S/C62H67N21O3/c1-10-81-45-28-53(69-51-21-24-63-39(7)68-51)64-31-42(45)60(76-81)73-58-37(5)49(85)19-16-40(58)12-11-26-82-46-29-55(71-56-22-25-67-80(56)9)66-32-43(46)61(77-82)74-59-38(6)50(86)20-17-41(59)15-14-35(3)83-47-30-54(70-52-23-27-79(8)75-52)65-33-44(47)62(78-83)72-57-34(2)13-18-48(84)36(57)4/h13,16-25,27-33,35,84-86H,10-12,14-15,26H2,1-9H3,(H,66,71)(H,72,78)(H,73,76)(H,74,77)(H,65,70,75)(H,63,64,68,69)
InChIKeyQGKNMXXOBNKLOD-UHFFFAOYSA-N
XLogP12.14
TPSA286.42 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001154.36
LogP ≤ 512.14
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Analyze 3-[[1-[4-[2-[[1-[3-[2-[[1-ethyl-6-[(2-methylpyrimidin-4-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]propyl]-6-[(2-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]butan-2-yl]-6-[(1-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-2,4-dimethylphenol with MolForge

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Related Compounds

3-[[4-[4-Amino-3-[1-[(2-fluorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]amino]phenol
CID 68456299
1-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridin-4-yl]-3-[[4-(trifluoromethyl)pyridin-2-yl]amino]indazol-6-ol
CID 136206234
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indol-6-ol
CID 150826092
2-[3-[[(3S)-3-fluoro-2-[2-[5-[3-hydroxy-4-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl]tetrazol-2-yl]ethyl]-2,6,6-trimethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenol
CID 156042565
(6R)-6-[[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-6,7,8,9-tetrahydro-5H-carbazol-4-ol
CID 156784364
(6S)-6-[[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-6,7,8,9-tetrahydro-5H-carbazol-4-ol
CID 156784369
(6S)-6-[[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-6,7,8,9-tetrahydro-5H-carbazol-2-ol
CID 156784389
(6R)-6-[[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-6,7,8,9-tetrahydro-5H-carbazol-2-ol
CID 156784482
5-(2-Methyl-4-pyridinyl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-pyrimidin-4-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-[2-(trifluoromethyl)-4-pyridinyl]phenol
CID 158056631
6-[[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-6,7,8,9-tetrahydro-5H-carbazol-4-ol
CID 164761783
5-[6-[3-[[5-[6-[3-(2-Fluoroethylamino)pyrrolidin-1-yl]-4-methyl-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-5-methyl-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol
CID 168978341
5-[6-[(3S,5R)-3-[4-[5-chloro-7-(6-hydroxy-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-5-methylpiperazin-1-yl]-1,8-naphthyridin-2-yl]-7-fluoro-2-methylindazol-6-ol
CID 168978920

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-[2-[[1-[3-[2-[[1-ethyl-6-[(2-methylpyrimidin-4-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]propyl]-6-[(2-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]butan-2-yl]-6-[(1-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-2,4-dimethylphenol?
The IUPAC name of 3-[[1-[4-[2-[[1-[3-[2-[[1-ethyl-6-[(2-methylpyrimidin-4-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]propyl]-6-[(2-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]butan-2-yl]-6-[(1-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-2,4-dimethylphenol (CID 178022436) is 3-[[1-[4-[2-[[1-[3-[2-[[1-ethyl-6-[(2-methylpyrimidin-4-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]propyl]-6-[(2-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]butan-2-yl]-6-[(1-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-2,4-dimethylphenol.
What is the SMILES notation for 3-[[1-[4-[2-[[1-[3-[2-[[1-ethyl-6-[(2-methylpyrimidin-4-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]propyl]-6-[(2-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]butan-2-yl]-6-[(1-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-2,4-dimethylphenol?
The canonical SMILES for 3-[[1-[4-[2-[[1-[3-[2-[[1-ethyl-6-[(2-methylpyrimidin-4-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]propyl]-6-[(2-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]butan-2-yl]-6-[(1-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-2,4-dimethylphenol is CCn1nc(Nc2c(CCCn3nc(Nc4c(CCC(C)n5nc(Nc6c(C)ccc(O)c6C)c6cnc(Nc7ccn(C)n7)cc65)ccc(O)c4C)c4cnc(Nc5ccnn5C)cc43)ccc(O)c2C)c2cnc(Nc3ccnc(C)n3)cc21.
What is the InChIKey of 3-[[1-[4-[2-[[1-[3-[2-[[1-ethyl-6-[(2-methylpyrimidin-4-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]propyl]-6-[(2-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]butan-2-yl]-6-[(1-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-2,4-dimethylphenol?
The InChIKey is QGKNMXXOBNKLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H67N21O3/c1-10-81-45-28-53(69-51-21-24-63-39(7)68-51)64-31-42(45)60(76-81)73-58-37(5)49(85)19-16-40(58)12-11-26-82-46-29-55(71-56-22-25-67-80(56)9)66-32-43(46)61(77-82)74-59-38(6)50(86)20-17-41(59)15-14-35(3)83-47-30-54(70-52-23-27-79(8)75-52)65-33-44(47)62(78-83)72-57-34(2)13-18-48(84)36(57)4/h13,16-25,27-33,35,84-86H,10-12,14-15,26H2,1-9H3,(H,66,71)(H,72,78)(H,73,76)(H,74,77)(H,65,70,75)(H,63,64,68,69).
What are the key properties of 3-[[1-[4-[2-[[1-[3-[2-[[1-ethyl-6-[(2-methylpyrimidin-4-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]propyl]-6-[(2-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]butan-2-yl]-6-[(1-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-2,4-dimethylphenol?
3-[[1-[4-[2-[[1-[3-[2-[[1-ethyl-6-[(2-methylpyrimidin-4-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]propyl]-6-[(2-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]butan-2-yl]-6-[(1-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-2,4-dimethylphenol has a molecular weight of 1154.36 g/mol, XLogP of 12.14, 21 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-[2-[[1-[3-[2-[[1-ethyl-6-[(2-methylpyrimidin-4-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]propyl]-6-[(2-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-4-hydroxy-3-methylphenyl]butan-2-yl]-6-[(1-methylpyrazol-3-yl)amino]pyrazolo[4,3-c]pyridin-3-yl]amino]-2,4-dimethylphenol is sourced from PubChem (CID 178022436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).