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

C28H29F3N8O2 — CID 118687984

IUPAC3-methoxy-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)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H29F3N8O2/c1-41-23-14-19(26(40)36-21-6-4-5-20(15-21)28(29,30)31)13-22(16-23)37-27-33-8-12-39(27)25-17-24(34-18-35-25)32-7-11-38-9-2-3-10-38/h4-6,8,12-18H,2-3,7,9-11H2,1H3,(H,33,37)(H,36,40)(H,32,34,35)
InChIKeyAROFUWHBKPFJGB-UHFFFAOYSA-N
MW566.59 g/mol
LogP5.19
Rot. Bonds10

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

3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 118687984) has the molecular formula C28H29F3N8O2 and a molecular weight of 566.59 g/mol. Its IUPAC name is 3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID118687984
Molecular FormulaC28H29F3N8O2
Molecular Weight566.59 g/mol
Exact Mass566.24
IUPAC Name3-methoxy-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)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H29F3N8O2/c1-41-23-14-19(26(40)36-21-6-4-5-20(15-21)28(29,30)31)13-22(16-23)37-27-33-8-12-39(27)25-17-24(34-18-35-25)32-7-11-38-9-2-3-10-38/h4-6,8,12-18H,2-3,7,9-11H2,1H3,(H,33,37)(H,36,40)(H,32,34,35)
InChIKeyAROFUWHBKPFJGB-UHFFFAOYSA-N
XLogP5.19
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.59
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-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-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 118687984) is 3-methoxy-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-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-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)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is AROFUWHBKPFJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O2/c1-41-23-14-19(26(40)36-21-6-4-5-20(15-21)28(29,30)31)13-22(16-23)37-27-33-8-12-39(27)25-17-24(34-18-35-25)32-7-11-38-9-2-3-10-38/h4-6,8,12-18H,2-3,7,9-11H2,1H3,(H,33,37)(H,36,40)(H,32,34,35).
What are the key properties of 3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 566.59 g/mol, XLogP of 5.19, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 118687984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).