4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide

C30H27F3N8O2 — CID 146556351

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3cccc(Oc4nc(-c5ccncc5)nc5[nH]ncc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H27F3N8O2/c1-40-11-13-41(14-12-40)18-21-6-5-20(15-25(21)30(31,32)33)28(42)36-22-3-2-4-23(16-22)43-29-24-17-35-39-27(24)37-26(38-29)19-7-9-34-10-8-19/h2-10,15-17H,11-14,18H2,1H3,(H,36,42)(H,35,37,38,39)
InChIKeyROFMZEFYDPMYCL-UHFFFAOYSA-N
MW588.59 g/mol
LogP5.23
Rot. Bonds7

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 146556351) has the molecular formula C30H27F3N8O2 and a molecular weight of 588.59 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID146556351
Molecular FormulaC30H27F3N8O2
Molecular Weight588.59 g/mol
Exact Mass588.22
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3cccc(Oc4nc(-c5ccncc5)nc5[nH]ncc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H27F3N8O2/c1-40-11-13-41(14-12-40)18-21-6-5-20(15-25(21)30(31,32)33)28(42)36-22-3-2-4-23(16-22)43-29-24-17-35-39-27(24)37-26(38-29)19-7-9-34-10-8-19/h2-10,15-17H,11-14,18H2,1H3,(H,36,42)(H,35,37,38,39)
InChIKeyROFMZEFYDPMYCL-UHFFFAOYSA-N
XLogP5.23
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.59
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
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CID 91299904
N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]oxane-4-carboxamide
CID 57386061
N-[3-(imidazo[1,2-b]pyridazin-6-yloxy)phenyl]-3-(trifluoromethyl)benzamide
CID 57505528
N-[3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)oxyphenyl]-3-fluorobenzamide
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CID 59175570
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CID 59175611
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CID 71625292
4-[2-(3-acetamidophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide
CID 75203379
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide (CID 146556351) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide is CN1CCN(Cc2ccc(C(=O)Nc3cccc(Oc4nc(-c5ccncc5)nc5[nH]ncc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ROFMZEFYDPMYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N8O2/c1-40-11-13-41(14-12-40)18-21-6-5-20(15-25(21)30(31,32)33)28(42)36-22-3-2-4-23(16-22)43-29-24-17-35-39-27(24)37-26(38-29)19-7-9-34-10-8-19/h2-10,15-17H,11-14,18H2,1H3,(H,36,42)(H,35,37,38,39).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 588.59 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146556351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).