4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide

C29H30F3N7O2 — CID 127025205

IUPAC4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide
SMILESCCn1cc(-c2nc(Nc3ccc(C(=O)Nc4cc(CN5CCOCC5)ccc4C)cc3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C29H30F3N7O2/c1-3-39-18-22(15-34-39)26-24(29(30,31)32)16-33-28(37-26)35-23-8-6-21(7-9-23)27(40)36-25-14-20(5-4-19(25)2)17-38-10-12-41-13-11-38/h4-9,14-16,18H,3,10-13,17H2,1-2H3,(H,36,40)(H,33,35,37)
InChIKeyGXSBGRYVLMLTPC-UHFFFAOYSA-N
MW565.60 g/mol
LogP5.52
Rot. Bonds8

About 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide

4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 127025205) has the molecular formula C29H30F3N7O2 and a molecular weight of 565.60 g/mol. Its IUPAC name is 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide
PubChem CID127025205
Molecular FormulaC29H30F3N7O2
Molecular Weight565.60 g/mol
Exact Mass565.24
IUPAC Name4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide
SMILESCCn1cc(-c2nc(Nc3ccc(C(=O)Nc4cc(CN5CCOCC5)ccc4C)cc3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C29H30F3N7O2/c1-3-39-18-22(15-34-39)26-24(29(30,31)32)16-33-28(37-26)35-23-8-6-21(7-9-23)27(40)36-25-14-20(5-4-19(25)2)17-38-10-12-41-13-11-38/h4-9,14-16,18H,3,10-13,17H2,1-2H3,(H,36,40)(H,33,35,37)
InChIKeyGXSBGRYVLMLTPC-UHFFFAOYSA-N
XLogP5.52
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate
CID 141359201
N-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
CID 134541427
4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide
CID 134541768
N-[5-(chloromethyl)-2-methylphenyl]-4-[[4-(4-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 141359251
N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127038573
4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 77108359
4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide
CID 134541765
N-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-4-[[4-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 86343207
N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081216
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen
CID 145476375
N-[4-(morpholin-4-ylmethyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 86917906
N-[2-methyl-5-[[4-(morpholin-4-ylmethyl)phenyl]carbamoyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxamide
CID 178113889

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide?
The IUPAC name of 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide (CID 127025205) is 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide?
The canonical SMILES for 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide is CCn1cc(-c2nc(Nc3ccc(C(=O)Nc4cc(CN5CCOCC5)ccc4C)cc3)ncc2C(F)(F)F)cn1.
What is the InChIKey of 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide?
The InChIKey is GXSBGRYVLMLTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O2/c1-3-39-18-22(15-34-39)26-24(29(30,31)32)16-33-28(37-26)35-23-8-6-21(7-9-23)27(40)36-25-14-20(5-4-19(25)2)17-38-10-12-41-13-11-38/h4-9,14-16,18H,3,10-13,17H2,1-2H3,(H,36,40)(H,33,35,37).
What are the key properties of 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide?
4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide has a molecular weight of 565.60 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 127025205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).