2-tert-butyl-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid;4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid

C54H44N8O4 — CID 68812981

IUPAC2-tert-butyl-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid;4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid
SMILESCC(C)(C)c1cc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)ccc1C(=O)O.O=C(O)c1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1
InChIInChI=1S/C29H26N4O2.C25H18N4O2/c1-28(2,3)23-14-18(6-8-22(23)26(34)35)20-15-31-27-32-16-25(33(27)17-20)29(10-11-29)21-7-9-24-19(13-21)5-4-12-30-24;30-23(31)17-5-3-16(4-6-17)19-13-27-24-28-14-22(29(24)15-19)25(9-10-25)20-7-8-21-18(12-20)2-1-11-26-21/h4-9,12-17H,10-11H2,1-3H3,(H,34,35);1-8,11-15H,9-10H2,(H,30,31)
InChIKeyGPJMENKXBMVTIT-UHFFFAOYSA-N
MW869.00 g/mol
LogP10.74
Rot. Bonds8

About 2-tert-butyl-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid;4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid

2-tert-butyl-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid;4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid (PubChem CID 68812981) has the molecular formula C54H44N8O4 and a molecular weight of 869.00 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid;4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid;4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid
PubChem CID68812981
Molecular FormulaC54H44N8O4
Molecular Weight869.00 g/mol
Exact Mass868.35
IUPAC Name2-tert-butyl-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid;4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid
SMILESCC(C)(C)c1cc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)ccc1C(=O)O.O=C(O)c1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1
InChIInChI=1S/C29H26N4O2.C25H18N4O2/c1-28(2,3)23-14-18(6-8-22(23)26(34)35)20-15-31-27-32-16-25(33(27)17-20)29(10-11-29)21-7-9-24-19(13-21)5-4-12-30-24;30-23(31)17-5-3-16(4-6-17)19-13-27-24-28-14-22(29(24)15-19)25(9-10-25)20-7-8-21-18(12-20)2-1-11-26-21/h4-9,12-17H,10-11H2,1-3H3,(H,34,35);1-8,11-15H,9-10H2,(H,30,31)
InChIKeyGPJMENKXBMVTIT-UHFFFAOYSA-N
XLogP10.74
TPSA160.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.00
LogP ≤ 510.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-tert-butyl-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid;4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
CID 74395988
2-(fluoromethyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
CID 90919373
2-[[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoyl]amino]propanoic acid
CID 67224078
N-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
CID 67223806
methyl 3-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoate
CID 67223734
1-[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]cyclopropane-1-carbonitrile
CID 25144819
2-chloro-N-(1-pyridin-2-ylethyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
CID 59420971
methyl N-fluoro-N-[[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methyl]carbamate
CID 87315323
N-[1-(2-methylcycloocta-1,5,7-trien-1-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
CID 163613287
2-fluoro-N-(2-methoxypropyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
CID 90999657
6-[1-[6-(2-fluorophenyl)imidazo[1,2-a]pyrimidin-3-yl]cyclopropyl]quinoline
CID 141215062
methyl 4-[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 155180510

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid;4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid?
The IUPAC name of 2-tert-butyl-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid;4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid (CID 68812981) is 2-tert-butyl-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid;4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid.
What is the SMILES notation for 2-tert-butyl-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid;4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid?
The canonical SMILES for 2-tert-butyl-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid;4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid is CC(C)(C)c1cc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)ccc1C(=O)O.O=C(O)c1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1.
What is the InChIKey of 2-tert-butyl-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid;4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid?
The InChIKey is GPJMENKXBMVTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2.C25H18N4O2/c1-28(2,3)23-14-18(6-8-22(23)26(34)35)20-15-31-27-32-16-25(33(27)17-20)29(10-11-29)21-7-9-24-19(13-21)5-4-12-30-24;30-23(31)17-5-3-16(4-6-17)19-13-27-24-28-14-22(29(24)15-19)25(9-10-25)20-7-8-21-18(12-20)2-1-11-26-21/h4-9,12-17H,10-11H2,1-3H3,(H,34,35);1-8,11-15H,9-10H2,(H,30,31).
What are the key properties of 2-tert-butyl-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid;4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid?
2-tert-butyl-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid;4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid has a molecular weight of 869.00 g/mol, XLogP of 10.74, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid;4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid is sourced from PubChem (CID 68812981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).