4-[3-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-6-[2-methyl-5-[1-[2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]triazol-4-yl]phenyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C50H42FN21 — CID 123831832

IUPAC4-[3-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-6-[2-methyl-5-[1-[2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]triazol-4-yl]phenyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCc1ccc(-c2cn(CCc3nnc4cc(-c5ccnc(Nc6ccnn6C)n5)ccn34)nn2)cc1-c1cc(-c2ccn3c(-c4cn(C)nc4Cc4ccc(F)cc4)nnc3c2)nc(Nc2ccnn2C)n1
InChIInChI=1S/C50H42FN21/c1-30-5-8-32(42-29-70(66-60-42)20-16-45-61-62-46-25-33(14-21-71(45)46)38-11-17-52-49(55-38)58-43-12-18-53-68(43)3)24-36(30)40-27-39(56-50(57-40)59-44-13-19-54-69(44)4)34-15-22-72-47(26-34)63-64-48(72)37-28-67(2)65-41(37)23-31-6-9-35(51)10-7-31/h5-15,17-19,21-22,24-29H,16,20,23H2,1-4H3,(H,52,55,58)(H,56,57,59)
InChIKeySPFGGWUXEFEICT-UHFFFAOYSA-N
MW956.03 g/mol
LogP7.25
Rot. Bonds14

About 4-[3-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-6-[2-methyl-5-[1-[2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]triazol-4-yl]phenyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[3-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-6-[2-methyl-5-[1-[2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]triazol-4-yl]phenyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 123831832) has the molecular formula C50H42FN21 and a molecular weight of 956.03 g/mol. Its IUPAC name is 4-[3-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-6-[2-methyl-5-[1-[2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]triazol-4-yl]phenyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-6-[2-methyl-5-[1-[2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]triazol-4-yl]phenyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID123831832
Molecular FormulaC50H42FN21
Molecular Weight956.03 g/mol
Exact Mass955.39
IUPAC Name4-[3-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-6-[2-methyl-5-[1-[2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]triazol-4-yl]phenyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCc1ccc(-c2cn(CCc3nnc4cc(-c5ccnc(Nc6ccnn6C)n5)ccn34)nn2)cc1-c1cc(-c2ccn3c(-c4cn(C)nc4Cc4ccc(F)cc4)nnc3c2)nc(Nc2ccnn2C)n1
InChIInChI=1S/C50H42FN21/c1-30-5-8-32(42-29-70(66-60-42)20-16-45-61-62-46-25-33(14-21-71(45)46)38-11-17-52-49(55-38)58-43-12-18-53-68(43)3)24-36(30)40-27-39(56-50(57-40)59-44-13-19-54-69(44)4)34-15-22-72-47(26-34)63-64-48(72)37-28-67(2)65-41(37)23-31-6-9-35(51)10-7-31/h5-15,17-19,21-22,24-29H,16,20,23H2,1-4H3,(H,52,55,58)(H,56,57,59)
InChIKeySPFGGWUXEFEICT-UHFFFAOYSA-N
XLogP7.25
TPSA220.17 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.03
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Analyze 4-[3-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-6-[2-methyl-5-[1-[2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]triazol-4-yl]phenyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine with MolForge

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Related Compounds

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7-(2-Fluoro-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1h-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
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7-[2,6-difluoro-4-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
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CID 15979150
7-(3-fluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
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7-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
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3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(2-fluorophenyl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine
CID 62705990
3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(3-fluorophenyl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine
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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-6-[2-methyl-5-[1-[2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]triazol-4-yl]phenyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-6-[2-methyl-5-[1-[2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]triazol-4-yl]phenyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 123831832) is 4-[3-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-6-[2-methyl-5-[1-[2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]triazol-4-yl]phenyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-6-[2-methyl-5-[1-[2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]triazol-4-yl]phenyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-6-[2-methyl-5-[1-[2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]triazol-4-yl]phenyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cc1ccc(-c2cn(CCc3nnc4cc(-c5ccnc(Nc6ccnn6C)n5)ccn34)nn2)cc1-c1cc(-c2ccn3c(-c4cn(C)nc4Cc4ccc(F)cc4)nnc3c2)nc(Nc2ccnn2C)n1.
What is the InChIKey of 4-[3-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-6-[2-methyl-5-[1-[2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]triazol-4-yl]phenyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is SPFGGWUXEFEICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42FN21/c1-30-5-8-32(42-29-70(66-60-42)20-16-45-61-62-46-25-33(14-21-71(45)46)38-11-17-52-49(55-38)58-43-12-18-53-68(43)3)24-36(30)40-27-39(56-50(57-40)59-44-13-19-54-69(44)4)34-15-22-72-47(26-34)63-64-48(72)37-28-67(2)65-41(37)23-31-6-9-35(51)10-7-31/h5-15,17-19,21-22,24-29H,16,20,23H2,1-4H3,(H,52,55,58)(H,56,57,59).
What are the key properties of 4-[3-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-6-[2-methyl-5-[1-[2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]triazol-4-yl]phenyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[3-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-6-[2-methyl-5-[1-[2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]triazol-4-yl]phenyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 956.03 g/mol, XLogP of 7.25, 14 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-6-[2-methyl-5-[1-[2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]triazol-4-yl]phenyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 123831832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).