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

C30H27F3N8O2 — CID 146556193

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3cccc(Oc4nc(-c5cccnc5)nc5[nH]ncc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H27F3N8O2/c1-40-10-12-41(13-11-40)18-21-8-7-19(14-25(21)30(31,32)33)28(42)36-22-5-2-6-23(15-22)43-29-24-17-35-39-27(24)37-26(38-29)20-4-3-9-34-16-20/h2-9,14-17H,10-13,18H2,1H3,(H,36,42)(H,35,37,38,39)
InChIKeyICISLFSDMLTNBE-UHFFFAOYSA-N
MW588.59 g/mol
LogP5.23
Rot. Bonds7

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

4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 146556193) 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-3-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-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID146556193
Molecular FormulaC30H27F3N8O2
Molecular Weight588.59 g/mol
Exact Mass588.22
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3cccc(Oc4nc(-c5cccnc5)nc5[nH]ncc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H27F3N8O2/c1-40-10-12-41(13-11-40)18-21-8-7-19(14-25(21)30(31,32)33)28(42)36-22-5-2-6-23(15-22)43-29-24-17-35-39-27(24)37-26(38-29)20-4-3-9-34-16-20/h2-9,14-17H,10-13,18H2,1H3,(H,36,42)(H,35,37,38,39)
InChIKeyICISLFSDMLTNBE-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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-3-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-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide (CID 146556193) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-3-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-3-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-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide is CN1CCN(Cc2ccc(C(=O)Nc3cccc(Oc4nc(-c5cccnc5)nc5[nH]ncc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ICISLFSDMLTNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N8O2/c1-40-10-12-41(13-11-40)18-21-8-7-19(14-25(21)30(31,32)33)28(42)36-22-5-2-6-23(15-22)43-29-24-17-35-39-27(24)37-26(38-29)20-4-3-9-34-16-20/h2-9,14-17H,10-13,18H2,1H3,(H,36,42)(H,35,37,38,39).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-3-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-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146556193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).