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

C76H98BrN17O2 — CID 158288777

IUPAC5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;1-[(4-methoxyphenyl)methyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[5,4-b]pyridin-5-amine;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-3-amine;4-[(4-methylpiperazin-1-yl)methyl]aniline
SMILESC.C.CC1=NCc2ncc(Nc3ccc(CN4CCN(C)CC4)cc3)cc21.CN1CCN(Cc2ccc(N)cc2)CC1.COc1ccc(Cn2nc(C)c3cc(Br)cnc32)cc1.COc1ccc(Cn2nc(C)c3cc(Nc4ccc(CN5CCN(C)CC5)cc4)cnc32)cc1
InChIInChI=1S/C27H32N6O.C20H25N5.C15H14BrN3O.C12H19N3.2CH4/c1-20-26-16-24(17-28-27(26)33(30-20)19-22-6-10-25(34-3)11-7-22)29-23-8-4-21(5-9-23)18-32-14-12-31(2)13-15-32;1-15-19-11-18(12-22-20(19)13-21-15)23-17-5-3-16(4-6-17)14-25-9-7-24(2)8-10-25;1-10-14-7-12(16)8-17-15(14)19(18-10)9-11-3-5-13(20-2)6-4-11;1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11;;/h4-11,16-17,29H,12-15,18-19H2,1-3H3;3-6,11-12,23H,7-10,13-14H2,1-2H3;3-8H,9H2,1-2H3;2-5H,6-10,13H2,1H3;2*1H4
InChIKeyGLCJAQJPYPSLEU-UHFFFAOYSA-N
MW1361.64 g/mol
LogP13.03
Rot. Bonds16

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

5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;1-[(4-methoxyphenyl)methyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[5,4-b]pyridin-5-amine;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-3-amine;4-[(4-methylpiperazin-1-yl)methyl]aniline (PubChem CID 158288777) has the molecular formula C76H98BrN17O2 and a molecular weight of 1361.64 g/mol. Its IUPAC name is 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;1-[(4-methoxyphenyl)methyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[5,4-b]pyridin-5-amine;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-3-amine;4-[(4-methylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;1-[(4-methoxyphenyl)methyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[5,4-b]pyridin-5-amine;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-3-amine;4-[(4-methylpiperazin-1-yl)methyl]aniline
PubChem CID158288777
Molecular FormulaC76H98BrN17O2
Molecular Weight1361.64 g/mol
Exact Mass1359.73
IUPAC Name5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;1-[(4-methoxyphenyl)methyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[5,4-b]pyridin-5-amine;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-3-amine;4-[(4-methylpiperazin-1-yl)methyl]aniline
SMILESC.C.CC1=NCc2ncc(Nc3ccc(CN4CCN(C)CC4)cc3)cc21.CN1CCN(Cc2ccc(N)cc2)CC1.COc1ccc(Cn2nc(C)c3cc(Br)cnc32)cc1.COc1ccc(Cn2nc(C)c3cc(Nc4ccc(CN5CCN(C)CC5)cc4)cnc32)cc1
InChIInChI=1S/C27H32N6O.C20H25N5.C15H14BrN3O.C12H19N3.2CH4/c1-20-26-16-24(17-28-27(26)33(30-20)19-22-6-10-25(34-3)11-7-22)29-23-8-4-21(5-9-23)18-32-14-12-31(2)13-15-32;1-15-19-11-18(12-22-20(19)13-21-15)23-17-5-3-16(4-6-17)14-25-9-7-24(2)8-10-25;1-10-14-7-12(16)8-17-15(14)19(18-10)9-11-3-5-13(20-2)6-4-11;1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11;;/h4-11,16-17,29H,12-15,18-19H2,1-3H3;3-6,11-12,23H,7-10,13-14H2,1-2H3;3-8H,9H2,1-2H3;2-5H,6-10,13H2,1H3;2*1H4
InChIKeyGLCJAQJPYPSLEU-UHFFFAOYSA-N
XLogP13.03
TPSA174.65 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001361.64
LogP ≤ 513.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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

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Related Compounds

5-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine
CID 68182256
US10294229, Example 110
CID 124160566
1-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-N-methyl-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 145972071
N-(3-fluoro-4-(4-methylpiperazin-1-yl)phenyl)-1-(4-methoxybenzyl)-3-methyl-1H-pyrazolo[3,4-b]pyridin-5-amine
CID 70811059
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
1-[2-Phenyl-5-(trifluoromethyl)pyridin-3-yl]-3-[2-[4-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]urea
CID 118596747
(4E)-2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-bromo-N,N-dimethyl-3-phenyl-4-propylidenepyrido[2,3-d]pyrimidin-5-amine
CID 145442599
5-bromo-6-(2-fluoro-3-isocyanophenyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
CID 153317622
6-bromo-5-[(3R)-1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 155308027
6-bromo-3-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]pyrazol-4-yl]-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 155308251

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;1-[(4-methoxyphenyl)methyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[5,4-b]pyridin-5-amine;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-3-amine;4-[(4-methylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;1-[(4-methoxyphenyl)methyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[5,4-b]pyridin-5-amine;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-3-amine;4-[(4-methylpiperazin-1-yl)methyl]aniline (CID 158288777) is 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;1-[(4-methoxyphenyl)methyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[5,4-b]pyridin-5-amine;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-3-amine;4-[(4-methylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;1-[(4-methoxyphenyl)methyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[5,4-b]pyridin-5-amine;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-3-amine;4-[(4-methylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;1-[(4-methoxyphenyl)methyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[5,4-b]pyridin-5-amine;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-3-amine;4-[(4-methylpiperazin-1-yl)methyl]aniline is C.C.CC1=NCc2ncc(Nc3ccc(CN4CCN(C)CC4)cc3)cc21.CN1CCN(Cc2ccc(N)cc2)CC1.COc1ccc(Cn2nc(C)c3cc(Br)cnc32)cc1.COc1ccc(Cn2nc(C)c3cc(Nc4ccc(CN5CCN(C)CC5)cc4)cnc32)cc1.
What is the InChIKey of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;1-[(4-methoxyphenyl)methyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[5,4-b]pyridin-5-amine;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-3-amine;4-[(4-methylpiperazin-1-yl)methyl]aniline?
The InChIKey is GLCJAQJPYPSLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O.C20H25N5.C15H14BrN3O.C12H19N3.2CH4/c1-20-26-16-24(17-28-27(26)33(30-20)19-22-6-10-25(34-3)11-7-22)29-23-8-4-21(5-9-23)18-32-14-12-31(2)13-15-32;1-15-19-11-18(12-22-20(19)13-21-15)23-17-5-3-16(4-6-17)14-25-9-7-24(2)8-10-25;1-10-14-7-12(16)8-17-15(14)19(18-10)9-11-3-5-13(20-2)6-4-11;1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11;;/h4-11,16-17,29H,12-15,18-19H2,1-3H3;3-6,11-12,23H,7-10,13-14H2,1-2H3;3-8H,9H2,1-2H3;2-5H,6-10,13H2,1H3;2*1H4.
What are the key properties of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;1-[(4-methoxyphenyl)methyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[5,4-b]pyridin-5-amine;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-3-amine;4-[(4-methylpiperazin-1-yl)methyl]aniline?
5-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[5,4-b]pyridine;methane;1-[(4-methoxyphenyl)methyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[5,4-b]pyridin-5-amine;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-3-amine;4-[(4-methylpiperazin-1-yl)methyl]aniline has a molecular weight of 1361.64 g/mol, XLogP of 13.03, 16 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;methane;1-[(4-methoxyphenyl)methyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[5,4-b]pyridin-5-amine;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-3-amine;4-[(4-methylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 158288777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).