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

C29H31F3N8O2 — CID 118687977

IUPAC3-methoxy-N-methyl-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc(Nc2nccn2-c2cc(NCCN3CCCC3)ncn2)cc(C(=O)N(C)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C29H31F3N8O2/c1-38(23-7-5-6-21(16-23)29(30,31)32)27(41)20-14-22(17-24(15-20)42-2)37-28-34-9-13-40(28)26-18-25(35-19-36-26)33-8-12-39-10-3-4-11-39/h5-7,9,13-19H,3-4,8,10-12H2,1-2H3,(H,34,37)(H,33,35,36)
InChIKeyJMINHDRBZNOWDK-UHFFFAOYSA-N
MW580.62 g/mol
LogP5.22
Rot. Bonds10

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

3-methoxy-N-methyl-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 118687977) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 3-methoxy-N-methyl-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-methyl-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID118687977
Molecular FormulaC29H31F3N8O2
Molecular Weight580.62 g/mol
Exact Mass580.25
IUPAC Name3-methoxy-N-methyl-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc(Nc2nccn2-c2cc(NCCN3CCCC3)ncn2)cc(C(=O)N(C)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C29H31F3N8O2/c1-38(23-7-5-6-21(16-23)29(30,31)32)27(41)20-14-22(17-24(15-20)42-2)37-28-34-9-13-40(28)26-18-25(35-19-36-26)33-8-12-39-10-3-4-11-39/h5-7,9,13-19H,3-4,8,10-12H2,1-2H3,(H,34,37)(H,33,35,36)
InChIKeyJMINHDRBZNOWDK-UHFFFAOYSA-N
XLogP5.22
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-methoxy-N-methyl-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 118687977) is 3-methoxy-N-methyl-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-methoxy-N-methyl-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-methoxy-N-methyl-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is COc1cc(Nc2nccn2-c2cc(NCCN3CCCC3)ncn2)cc(C(=O)N(C)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-methoxy-N-methyl-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JMINHDRBZNOWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c1-38(23-7-5-6-21(16-23)29(30,31)32)27(41)20-14-22(17-24(15-20)42-2)37-28-34-9-13-40(28)26-18-25(35-19-36-26)33-8-12-39-10-3-4-11-39/h5-7,9,13-19H,3-4,8,10-12H2,1-2H3,(H,34,37)(H,33,35,36).
What are the key properties of 3-methoxy-N-methyl-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-methoxy-N-methyl-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 580.62 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 118687977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).