4-[8-morpholin-4-yl-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid

C27H23N5O3S — CID 86345988

IUPAC4-[8-morpholin-4-yl-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc(N3CCOCC3)c3nc(CSc4ccc5ccccc5n4)cn23)cc1
InChIInChI=1S/C27H23N5O3S/c33-27(34)20-7-5-19(6-8-20)23-15-28-25(31-11-13-35-14-12-31)26-29-21(16-32(23)26)17-36-24-10-9-18-3-1-2-4-22(18)30-24/h1-10,15-16H,11-14,17H2,(H,33,34)
InChIKeyKLDKBEXXKXFQRT-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.77
Rot. Bonds6

About 4-[8-morpholin-4-yl-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid

4-[8-morpholin-4-yl-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid (PubChem CID 86345988) has the molecular formula C27H23N5O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is 4-[8-morpholin-4-yl-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-morpholin-4-yl-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid
PubChem CID86345988
Molecular FormulaC27H23N5O3S
Molecular Weight497.58 g/mol
Exact Mass497.15
IUPAC Name4-[8-morpholin-4-yl-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc(N3CCOCC3)c3nc(CSc4ccc5ccccc5n4)cn23)cc1
InChIInChI=1S/C27H23N5O3S/c33-27(34)20-7-5-19(6-8-20)23-15-28-25(31-11-13-35-14-12-31)26-29-21(16-32(23)26)17-36-24-10-9-18-3-1-2-4-22(18)30-24/h1-10,15-16H,11-14,17H2,(H,33,34)
InChIKeyKLDKBEXXKXFQRT-UHFFFAOYSA-N
XLogP4.77
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-morpholin-4-yl-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid?
The IUPAC name of 4-[8-morpholin-4-yl-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid (CID 86345988) is 4-[8-morpholin-4-yl-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid.
What is the SMILES notation for 4-[8-morpholin-4-yl-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid?
The canonical SMILES for 4-[8-morpholin-4-yl-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid is O=C(O)c1ccc(-c2cnc(N3CCOCC3)c3nc(CSc4ccc5ccccc5n4)cn23)cc1.
What is the InChIKey of 4-[8-morpholin-4-yl-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid?
The InChIKey is KLDKBEXXKXFQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3S/c33-27(34)20-7-5-19(6-8-20)23-15-28-25(31-11-13-35-14-12-31)26-29-21(16-32(23)26)17-36-24-10-9-18-3-1-2-4-22(18)30-24/h1-10,15-16H,11-14,17H2,(H,33,34).
What are the key properties of 4-[8-morpholin-4-yl-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid?
4-[8-morpholin-4-yl-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid has a molecular weight of 497.58 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-morpholin-4-yl-2-(quinolin-2-ylsulfanylmethyl)imidazo[1,2-a]pyrazin-5-yl]benzoic acid is sourced from PubChem (CID 86345988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).