4-methyl-2-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C30H33F3N8O2 — CID 151483145

IUPAC4-methyl-2-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2cc(-c3c(C(N)=O)ccc(C)c3C(F)(F)F)ccc2C)n(-c2cc(NCCN3CCOCC3)ncn2)n1
InChIInChI=1S/C30H33F3N8O2/c1-18-4-6-21(27-22(29(34)42)7-5-19(2)28(27)30(31,32)33)15-23(18)38-26-14-20(3)39-41(26)25-16-24(36-17-37-25)35-8-9-40-10-12-43-13-11-40/h4-7,14-17,38H,8-13H2,1-3H3,(H2,34,42)(H,35,36,37)
InChIKeyPMWPIQXDNWLRBS-UHFFFAOYSA-N
MW594.64 g/mol
LogP4.86
Rot. Bonds9

About 4-methyl-2-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

4-methyl-2-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 151483145) has the molecular formula C30H33F3N8O2 and a molecular weight of 594.64 g/mol. Its IUPAC name is 4-methyl-2-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-methyl-2-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID151483145
Molecular FormulaC30H33F3N8O2
Molecular Weight594.64 g/mol
Exact Mass594.27
IUPAC Name4-methyl-2-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2cc(-c3c(C(N)=O)ccc(C)c3C(F)(F)F)ccc2C)n(-c2cc(NCCN3CCOCC3)ncn2)n1
InChIInChI=1S/C30H33F3N8O2/c1-18-4-6-21(27-22(29(34)42)7-5-19(2)28(27)30(31,32)33)15-23(18)38-26-14-20(3)39-41(26)25-16-24(36-17-37-25)35-8-9-40-10-12-43-13-11-40/h4-7,14-17,38H,8-13H2,1-3H3,(H2,34,42)(H,35,36,37)
InChIKeyPMWPIQXDNWLRBS-UHFFFAOYSA-N
XLogP4.86
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.64
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-Ethyl-N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-3-(pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71550931
B-Raf IN 1
CID 24884503
4-methyl-3-(2-(2-morpholinoethylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086114
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(3-morpholinopropylamino)quinazolin-6-yl)benzamide
CID 16086116
N-[4-methyl-3-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 78325057
3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 118737057
3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide
CID 154585730
4-methyl-3-[4-[2-(methylamino)pyrimidin-5-yl]triazol-1-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71453635
3-[4-[2-(ethylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71455365
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(2-morpholinoethylamino)quinazolin-6-yl)benzamide
CID 16086115
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide
CID 16734878
N-(3-(2-morpholinopyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 24768568

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-methyl-2-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 151483145) is 4-methyl-2-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-methyl-2-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-methyl-2-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1cc(Nc2cc(-c3c(C(N)=O)ccc(C)c3C(F)(F)F)ccc2C)n(-c2cc(NCCN3CCOCC3)ncn2)n1.
What is the InChIKey of 4-methyl-2-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PMWPIQXDNWLRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O2/c1-18-4-6-21(27-22(29(34)42)7-5-19(2)28(27)30(31,32)33)15-23(18)38-26-14-20(3)39-41(26)25-16-24(36-17-37-25)35-8-9-40-10-12-43-13-11-40/h4-7,14-17,38H,8-13H2,1-3H3,(H2,34,42)(H,35,36,37).
What are the key properties of 4-methyl-2-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
4-methyl-2-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 594.64 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 151483145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).