5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;3-fluoro-4-(4-methylpiperazin-1-yl)aniline;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-3-amine

C71H81BrF3N17O2 — CID 159344945

IUPAC5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;3-fluoro-4-(4-methylpiperazin-1-yl)aniline;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-3-amine
SMILESCC1=NCc2ncc(Nc3ccc(N4CCN(C)CC4)c(F)c3)cc21.CN1CCN(c2ccc(N)cc2F)CC1.COc1ccc(Cn2nc(C)c3cc(Br)cnc32)cc1.COc1ccc(Cn2nc(C)c3cc(Nc4ccc(N5CCN(C)CC5)c(F)c4)cnc32)cc1
InChIInChI=1S/C26H29FN6O.C19H22FN5.C15H14BrN3O.C11H16FN3/c1-18-23-14-21(16-28-26(23)33(30-18)17-19-4-7-22(34-3)8-5-19)29-20-6-9-25(24(27)15-20)32-12-10-31(2)11-13-32;1-13-16-9-15(11-22-18(16)12-21-13)23-14-3-4-19(17(20)10-14)25-7-5-24(2)6-8-25;1-10-14-7-12(16)8-17-15(14)19(18-10)9-11-3-5-13(20-2)6-4-11;1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12/h4-9,14-16,29H,10-13,17H2,1-3H3;3-4,9-11,23H,5-8,12H2,1-2H3;3-8H,9H2,1-2H3;2-3,8H,4-7,13H2,1H3
InChIKeyLGPIEBQHKHDTGA-UHFFFAOYSA-N
MW1341.44 g/mol
LogP12.19
Rot. Bonds13

About 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;3-fluoro-4-(4-methylpiperazin-1-yl)aniline;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-3-amine

5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;3-fluoro-4-(4-methylpiperazin-1-yl)aniline;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-3-amine (PubChem CID 159344945) has the molecular formula C71H81BrF3N17O2 and a molecular weight of 1341.44 g/mol. Its IUPAC name is 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;3-fluoro-4-(4-methylpiperazin-1-yl)aniline;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-3-amine.

Molecular Properties

Compound Name5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;3-fluoro-4-(4-methylpiperazin-1-yl)aniline;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-3-amine
PubChem CID159344945
Molecular FormulaC71H81BrF3N17O2
Molecular Weight1341.44 g/mol
Exact Mass1339.59
IUPAC Name5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;3-fluoro-4-(4-methylpiperazin-1-yl)aniline;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-3-amine
SMILESCC1=NCc2ncc(Nc3ccc(N4CCN(C)CC4)c(F)c3)cc21.CN1CCN(c2ccc(N)cc2F)CC1.COc1ccc(Cn2nc(C)c3cc(Br)cnc32)cc1.COc1ccc(Cn2nc(C)c3cc(Nc4ccc(N5CCN(C)CC5)c(F)c4)cnc32)cc1
InChIInChI=1S/C26H29FN6O.C19H22FN5.C15H14BrN3O.C11H16FN3/c1-18-23-14-21(16-28-26(23)33(30-18)17-19-4-7-22(34-3)8-5-19)29-20-6-9-25(24(27)15-20)32-12-10-31(2)11-13-32;1-13-16-9-15(11-22-18(16)12-21-13)23-14-3-4-19(17(20)10-14)25-7-5-24(2)6-8-25;1-10-14-7-12(16)8-17-15(14)19(18-10)9-11-3-5-13(20-2)6-4-11;1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12/h4-9,14-16,29H,10-13,17H2,1-3H3;3-4,9-11,23H,5-8,12H2,1-2H3;3-8H,9H2,1-2H3;2-3,8H,4-7,13H2,1H3
InChIKeyLGPIEBQHKHDTGA-UHFFFAOYSA-N
XLogP12.19
TPSA174.65 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001341.44
LogP ≤ 512.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;3-fluoro-4-(4-methylpiperazin-1-yl)aniline;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-3-amine with MolForge

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Related Compounds

5-fluoro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine
CID 12128787
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine
CID 12993047
1-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(3-fluorophenyl)pyrimidin-4-yl]-6-methoxy-N-pyrazin-2-ylindazol-3-amine
CID 60162844
N-(2-(2,5-Difluorophenyl)-5-methylpyrimidin-4-yl)-2-(4-methoxybenzyl)-2H-pyrazolo[4,3-b]pyridin-7-amine
CID 67469564
N-(2-(2,5-difluorophenyl)-5-methylpyrimidin-4-yl)-1-(4-methoxybenzyl)-1H-pyrazolo[4,3-b]pyridin-7-amine
CID 67470421
N-(3-fluoro-4-(4-methylpiperazin-1-yl)phenyl)-1-(4-methoxybenzyl)-3-methyl-1H-pyrazolo[3,4-b]pyridin-5-amine
CID 70811059
5-[6-(3,3-Difluoropyrrolidin-1-yl)pyrazin-2-yl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[3,4-b]pyridine
CID 70811144
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine
CID 86275024
5-fluoro-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3R)-piperidin-3-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-amine
CID 118140517
4-[3-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 118217000
4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118219136
1-[2-Phenyl-5-(trifluoromethyl)pyridin-3-yl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea
CID 118596459

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;3-fluoro-4-(4-methylpiperazin-1-yl)aniline;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-3-amine?
The IUPAC name of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;3-fluoro-4-(4-methylpiperazin-1-yl)aniline;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-3-amine (CID 159344945) is 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;3-fluoro-4-(4-methylpiperazin-1-yl)aniline;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-3-amine.
What is the SMILES notation for 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;3-fluoro-4-(4-methylpiperazin-1-yl)aniline;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-3-amine?
The canonical SMILES for 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;3-fluoro-4-(4-methylpiperazin-1-yl)aniline;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-3-amine is CC1=NCc2ncc(Nc3ccc(N4CCN(C)CC4)c(F)c3)cc21.CN1CCN(c2ccc(N)cc2F)CC1.COc1ccc(Cn2nc(C)c3cc(Br)cnc32)cc1.COc1ccc(Cn2nc(C)c3cc(Nc4ccc(N5CCN(C)CC5)c(F)c4)cnc32)cc1.
What is the InChIKey of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;3-fluoro-4-(4-methylpiperazin-1-yl)aniline;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-3-amine?
The InChIKey is LGPIEBQHKHDTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O.C19H22FN5.C15H14BrN3O.C11H16FN3/c1-18-23-14-21(16-28-26(23)33(30-18)17-19-4-7-22(34-3)8-5-19)29-20-6-9-25(24(27)15-20)32-12-10-31(2)11-13-32;1-13-16-9-15(11-22-18(16)12-21-13)23-14-3-4-19(17(20)10-14)25-7-5-24(2)6-8-25;1-10-14-7-12(16)8-17-15(14)19(18-10)9-11-3-5-13(20-2)6-4-11;1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12/h4-9,14-16,29H,10-13,17H2,1-3H3;3-4,9-11,23H,5-8,12H2,1-2H3;3-8H,9H2,1-2H3;2-3,8H,4-7,13H2,1H3.
What are the key properties of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;3-fluoro-4-(4-methylpiperazin-1-yl)aniline;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-3-amine?
5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;3-fluoro-4-(4-methylpiperazin-1-yl)aniline;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-3-amine has a molecular weight of 1341.44 g/mol, XLogP of 12.19, 13 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;3-fluoro-4-(4-methylpiperazin-1-yl)aniline;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridin-5-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-7H-pyrrolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 159344945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).