N-[3-[[5-[6-(cyclopropylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C33H36F3N9O — CID 24742275

IUPACN-[3-[[5-[6-(cyclopropylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4ncncc4-c4cc(NC5CC5)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H36F3N9O/c1-3-44-10-12-45(13-11-44)18-23-6-5-22(14-27(23)33(34,35)36)32(46)42-25-7-4-21(2)28(15-25)43-31-26(17-37-19-40-31)29-16-30(39-20-38-29)41-24-8-9-24/h4-7,14-17,19-20,24H,3,8-13,18H2,1-2H3,(H,42,46)(H,37,40,43)(H,38,39,41)
InChIKeyQMJVJGVPJJHGOC-UHFFFAOYSA-N
MW631.71 g/mol
LogP5.97
Rot. Bonds10

About N-[3-[[5-[6-(cyclopropylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[3-[[5-[6-(cyclopropylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 24742275) has the molecular formula C33H36F3N9O and a molecular weight of 631.71 g/mol. Its IUPAC name is N-[3-[[5-[6-(cyclopropylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[5-[6-(cyclopropylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID24742275
Molecular FormulaC33H36F3N9O
Molecular Weight631.71 g/mol
Exact Mass631.30
IUPAC NameN-[3-[[5-[6-(cyclopropylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4ncncc4-c4cc(NC5CC5)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H36F3N9O/c1-3-44-10-12-45(13-11-44)18-23-6-5-22(14-27(23)33(34,35)36)32(46)42-25-7-4-21(2)28(15-25)43-31-26(17-37-19-40-31)29-16-30(39-20-38-29)41-24-8-9-24/h4-7,14-17,19-20,24H,3,8-13,18H2,1-2H3,(H,42,46)(H,37,40,43)(H,38,39,41)
InChIKeyQMJVJGVPJJHGOC-UHFFFAOYSA-N
XLogP5.97
TPSA111.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.71
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-yl-2-pyridinyl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 11284583
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyrimidin-5-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 23145996
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide
CID 16746041
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[5-(methylamino)pyrazin-2-yl]methylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 134359923
N-[4-methyl-3-[[5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 24742193
3-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)benzamide
CID 68693186
2-(cyclopropylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide
CID 11671413
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide
CID 11592556
[6-[methyl-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]amino]pyrimidin-4-yl]carbamic acid
CID 66669972
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-quinazolin-6-ylbenzamide
CID 11606053
4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 23145911
3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 157213739

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[6-(cyclopropylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[5-[6-(cyclopropylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 24742275) is N-[3-[[5-[6-(cyclopropylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[5-[6-(cyclopropylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[5-[6-(cyclopropylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4ncncc4-c4cc(NC5CC5)ncn4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[3-[[5-[6-(cyclopropylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QMJVJGVPJJHGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N9O/c1-3-44-10-12-45(13-11-44)18-23-6-5-22(14-27(23)33(34,35)36)32(46)42-25-7-4-21(2)28(15-25)43-31-26(17-37-19-40-31)29-16-30(39-20-38-29)41-24-8-9-24/h4-7,14-17,19-20,24H,3,8-13,18H2,1-2H3,(H,42,46)(H,37,40,43)(H,38,39,41).
What are the key properties of N-[3-[[5-[6-(cyclopropylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[3-[[5-[6-(cyclopropylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 631.71 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[6-(cyclopropylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24742275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).