1-(5-chloro-2-methylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea

C26H22ClN7O — CID 46879325

IUPAC1-(5-chloro-2-methylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESCc1ccc(Cl)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIInChI=1S/C26H22ClN7O/c1-17-5-6-20(27)14-22(17)33-26(35)31-21-4-2-3-19(13-21)23-16-34-12-11-29-25(34)24(32-23)30-15-18-7-9-28-10-8-18/h2-14,16H,15H2,1H3,(H,30,32)(H2,31,33,35)
InChIKeyJHUWWAUVQCEKHO-UHFFFAOYSA-N
MW483.96 g/mol
LogP6.01
Rot. Bonds6

About 1-(5-chloro-2-methylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea

1-(5-chloro-2-methylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (PubChem CID 46879325) has the molecular formula C26H22ClN7O and a molecular weight of 483.96 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
PubChem CID46879325
Molecular FormulaC26H22ClN7O
Molecular Weight483.96 g/mol
Exact Mass483.16
IUPAC Name1-(5-chloro-2-methylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESCc1ccc(Cl)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIInChI=1S/C26H22ClN7O/c1-17-5-6-20(27)14-22(17)33-26(35)31-21-4-2-3-19(13-21)23-16-34-12-11-29-25(34)24(32-23)30-15-18-7-9-28-10-8-18/h2-14,16H,15H2,1H3,(H,30,32)(H2,31,33,35)
InChIKeyJHUWWAUVQCEKHO-UHFFFAOYSA-N
XLogP6.01
TPSA96.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (CID 46879325) is 1-(5-chloro-2-methylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is Cc1ccc(Cl)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The InChIKey is JHUWWAUVQCEKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7O/c1-17-5-6-20(27)14-22(17)33-26(35)31-21-4-2-3-19(13-21)23-16-34-12-11-29-25(34)24(32-23)30-15-18-7-9-28-10-8-18/h2-14,16H,15H2,1H3,(H,30,32)(H2,31,33,35).
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
1-(5-chloro-2-methylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea has a molecular weight of 483.96 g/mol, XLogP of 6.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is sourced from PubChem (CID 46879325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).