4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride

C30H32ClF3N8O — CID 23145888

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cncnc5)n4)c3)cc2C(F)(F)F)CC1.Cl
InChIInChI=1S/C30H31F3N8O.ClH/c1-3-40-10-12-41(13-11-40)18-22-6-5-21(14-25(22)30(31,32)33)28(42)37-24-7-4-20(2)27(15-24)39-29-36-9-8-26(38-29)23-16-34-19-35-17-23;/h4-9,14-17,19H,3,10-13,18H2,1-2H3,(H,37,42)(H,36,38,39);1H
InChIKeyBTQIJSNUVZAFGJ-UHFFFAOYSA-N
MW613.09 g/mol
LogP5.82
Rot. Bonds8

About 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 23145888) has the molecular formula C30H32ClF3N8O and a molecular weight of 613.09 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
PubChem CID23145888
Molecular FormulaC30H32ClF3N8O
Molecular Weight613.09 g/mol
Exact Mass612.23
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cncnc5)n4)c3)cc2C(F)(F)F)CC1.Cl
InChIInChI=1S/C30H31F3N8O.ClH/c1-3-40-10-12-41(13-11-40)18-22-6-5-21(14-25(22)30(31,32)33)28(42)37-24-7-4-20(2)27(15-24)39-29-36-9-8-26(38-29)23-16-34-19-35-17-23;/h4-9,14-17,19H,3,10-13,18H2,1-2H3,(H,37,42)(H,36,38,39);1H
InChIKeyBTQIJSNUVZAFGJ-UHFFFAOYSA-N
XLogP5.82
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.09
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride (CID 23145888) is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride is CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cncnc5)n4)c3)cc2C(F)(F)F)CC1.Cl.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is BTQIJSNUVZAFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N8O.ClH/c1-3-40-10-12-41(13-11-40)18-22-6-5-21(14-25(22)30(31,32)33)28(42)37-24-7-4-20(2)27(15-24)39-29-36-9-8-26(38-29)23-16-34-19-35-17-23;/h4-9,14-17,19H,3,10-13,18H2,1-2H3,(H,37,42)(H,36,38,39);1H.
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 613.09 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 23145888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).