4-[2-(4-cyanophenyl)-5-oxo-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-7-yl]-N-(2-morpholin-4-ylethyl)benzamide

C30H29F3N6O3 — CID 118631450

IUPAC4-[2-(4-cyanophenyl)-5-oxo-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-7-yl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESN#Cc1ccc(-c2cn3c(=O)cc(-c4ccc(C(=O)NCCN5CCOCC5)cc4)n(CCCC(F)(F)F)c3n2)cc1
InChIInChI=1S/C30H29F3N6O3/c31-30(32,33)10-1-12-38-26(18-27(40)39-20-25(36-29(38)39)22-4-2-21(19-34)3-5-22)23-6-8-24(9-7-23)28(41)35-11-13-37-14-16-42-17-15-37/h2-9,18,20H,1,10-17H2,(H,35,41)
InChIKeyNIMFDYWXTAVSLI-UHFFFAOYSA-N
MW578.60 g/mol
LogP4.11
Rot. Bonds9

About 4-[2-(4-cyanophenyl)-5-oxo-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-7-yl]-N-(2-morpholin-4-ylethyl)benzamide

4-[2-(4-cyanophenyl)-5-oxo-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-7-yl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 118631450) has the molecular formula C30H29F3N6O3 and a molecular weight of 578.60 g/mol. Its IUPAC name is 4-[2-(4-cyanophenyl)-5-oxo-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-7-yl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-[2-(4-cyanophenyl)-5-oxo-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-7-yl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID118631450
Molecular FormulaC30H29F3N6O3
Molecular Weight578.60 g/mol
Exact Mass578.23
IUPAC Name4-[2-(4-cyanophenyl)-5-oxo-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-7-yl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESN#Cc1ccc(-c2cn3c(=O)cc(-c4ccc(C(=O)NCCN5CCOCC5)cc4)n(CCCC(F)(F)F)c3n2)cc1
InChIInChI=1S/C30H29F3N6O3/c31-30(32,33)10-1-12-38-26(18-27(40)39-20-25(36-29(38)39)22-4-2-21(19-34)3-5-22)23-6-8-24(9-7-23)28(41)35-11-13-37-14-16-42-17-15-37/h2-9,18,20H,1,10-17H2,(H,35,41)
InChIKeyNIMFDYWXTAVSLI-UHFFFAOYSA-N
XLogP4.11
TPSA104.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.60
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-(4-chlorophenyl)-8-(4-cyanobutyl)-5-oxoimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 118631441
5-(4-cyanophenyl)-N-(2-morpholin-4-ylethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carboxamide
CID 122540294
4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]benzamide
CID 118631581
4-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
CID 118631567
1-N,4-N-bis(3-morpholin-4-ylpropyl)benzene-1,4-dicarboxamide;hydrochloride
CID 54609927
4-cyano-N-(3-piperidin-1-ylpropyl)benzamide
CID 11608750
3-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 118631499
4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 803484
5-cyano-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide
CID 63717300
6-(4-methoxyphenyl)-3-methyl-N-(3-morpholin-4-ylpropyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 20861729
4-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-2-oxo-1H-pyrimidine-6-carboxamide
CID 110332223
6-N-(4-cyanophenyl)-2-N-(2-morpholin-4-ylethyl)pyridine-2,6-dicarboxamide
CID 109096501

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanophenyl)-5-oxo-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-7-yl]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 4-[2-(4-cyanophenyl)-5-oxo-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-7-yl]-N-(2-morpholin-4-ylethyl)benzamide (CID 118631450) is 4-[2-(4-cyanophenyl)-5-oxo-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-7-yl]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 4-[2-(4-cyanophenyl)-5-oxo-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-7-yl]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 4-[2-(4-cyanophenyl)-5-oxo-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-7-yl]-N-(2-morpholin-4-ylethyl)benzamide is N#Cc1ccc(-c2cn3c(=O)cc(-c4ccc(C(=O)NCCN5CCOCC5)cc4)n(CCCC(F)(F)F)c3n2)cc1.
What is the InChIKey of 4-[2-(4-cyanophenyl)-5-oxo-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-7-yl]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is NIMFDYWXTAVSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O3/c31-30(32,33)10-1-12-38-26(18-27(40)39-20-25(36-29(38)39)22-4-2-21(19-34)3-5-22)23-6-8-24(9-7-23)28(41)35-11-13-37-14-16-42-17-15-37/h2-9,18,20H,1,10-17H2,(H,35,41).
What are the key properties of 4-[2-(4-cyanophenyl)-5-oxo-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-7-yl]-N-(2-morpholin-4-ylethyl)benzamide?
4-[2-(4-cyanophenyl)-5-oxo-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-7-yl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 578.60 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanophenyl)-5-oxo-8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrimidin-7-yl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 118631450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).