3-[[6-(6-methoxy-3-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C33H34F3N9O2 — CID 16747222

IUPAC3-[[6-(6-methoxy-3-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(-c2nc(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)c3cnn(CCN4CCN(C)CC4)c3n2)cn1
InChIInChI=1S/C33H34F3N9O2/c1-21-7-8-22(32(46)39-25-6-4-5-24(18-25)33(34,35)36)17-27(21)40-30-26-20-38-45(16-15-44-13-11-43(2)12-14-44)31(26)42-29(41-30)23-9-10-28(47-3)37-19-23/h4-10,17-20H,11-16H2,1-3H3,(H,39,46)(H,40,41,42)
InChIKeyMSPOVYTVURRASL-UHFFFAOYSA-N
MW645.69 g/mol
LogP5.47
Rot. Bonds9

About 3-[[6-(6-methoxy-3-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[6-(6-methoxy-3-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 16747222) has the molecular formula C33H34F3N9O2 and a molecular weight of 645.69 g/mol. Its IUPAC name is 3-[[6-(6-methoxy-3-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[6-(6-methoxy-3-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID16747222
Molecular FormulaC33H34F3N9O2
Molecular Weight645.69 g/mol
Exact Mass645.28
IUPAC Name3-[[6-(6-methoxy-3-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(-c2nc(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)c3cnn(CCN4CCN(C)CC4)c3n2)cn1
InChIInChI=1S/C33H34F3N9O2/c1-21-7-8-22(32(46)39-25-6-4-5-24(18-25)33(34,35)36)17-27(21)40-30-26-20-38-45(16-15-44-13-11-43(2)12-14-44)31(26)42-29(41-30)23-9-10-28(47-3)37-19-23/h4-10,17-20H,11-16H2,1-3H3,(H,39,46)(H,40,41,42)
InChIKeyMSPOVYTVURRASL-UHFFFAOYSA-N
XLogP5.47
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.69
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]benzamide
CID 91299904
N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide
CID 76285528
N-(3-(3-(5-((4-ethylpiperazin-1-yl)methyl)furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880229
N-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71625292
4-Methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]benzamide
CID 72550310
3-[3-ethyl-5-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 141473905
4-methyl-3-[1-methyl-6-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146555605
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146555611
N-[4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555613
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-propan-2-yl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146555624
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146555673
N-[4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555677

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(6-methoxy-3-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[6-(6-methoxy-3-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 16747222) is 3-[[6-(6-methoxy-3-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[6-(6-methoxy-3-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[6-(6-methoxy-3-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is COc1ccc(-c2nc(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)c3cnn(CCN4CCN(C)CC4)c3n2)cn1.
What is the InChIKey of 3-[[6-(6-methoxy-3-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MSPOVYTVURRASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N9O2/c1-21-7-8-22(32(46)39-25-6-4-5-24(18-25)33(34,35)36)17-27(21)40-30-26-20-38-45(16-15-44-13-11-43(2)12-14-44)31(26)42-29(41-30)23-9-10-28(47-3)37-19-23/h4-10,17-20H,11-16H2,1-3H3,(H,39,46)(H,40,41,42).
What are the key properties of 3-[[6-(6-methoxy-3-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[6-(6-methoxy-3-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 645.69 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(6-methoxy-3-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 16747222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).