3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C30H33F3N8O2 — CID 118687986

IUPAC3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OC)cc(C(=O)N(C)c3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C30H33F3N8O2/c1-4-40-11-6-9-24(40)18-35-26-17-27(37-19-36-26)41-12-10-34-29(41)38-22-13-20(14-25(16-22)43-3)28(42)39(2)23-8-5-7-21(15-23)30(31,32)33/h5,7-8,10,12-17,19,24H,4,6,9,11,18H2,1-3H3,(H,34,38)(H,35,36,37)
InChIKeyBVISVJZCDZKBEX-UHFFFAOYSA-N
MW594.64 g/mol
LogP5.61
Rot. Bonds10

About 3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 118687986) has the molecular formula C30H33F3N8O2 and a molecular weight of 594.64 g/mol. Its IUPAC name is 3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID118687986
Molecular FormulaC30H33F3N8O2
Molecular Weight594.64 g/mol
Exact Mass594.27
IUPAC Name3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OC)cc(C(=O)N(C)c3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C30H33F3N8O2/c1-4-40-11-6-9-24(40)18-35-26-17-27(37-19-36-26)41-12-10-34-29(41)38-22-13-20(14-25(16-22)43-3)28(42)39(2)23-8-5-7-21(15-23)30(31,32)33/h5,7-8,10,12-17,19,24H,4,6,9,11,18H2,1-3H3,(H,34,38)(H,35,36,37)
InChIKeyBVISVJZCDZKBEX-UHFFFAOYSA-N
XLogP5.61
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.64
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 118687986) is 3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is CCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OC)cc(C(=O)N(C)c3cccc(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of 3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BVISVJZCDZKBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O2/c1-4-40-11-6-9-24(40)18-35-26-17-27(37-19-36-26)41-12-10-34-29(41)38-22-13-20(14-25(16-22)43-3)28(42)39(2)23-8-5-7-21(15-23)30(31,32)33/h5,7-8,10,12-17,19,24H,4,6,9,11,18H2,1-3H3,(H,34,38)(H,35,36,37).
What are the key properties of 3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 594.64 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 118687986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).