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

C27H25N7O — CID 46879191

IUPAC1-(2,5-dimethylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESCc1ccc(C)c(NC(=O)Nc2cccc(-c3cn4ccnc4c(NCc4ccncc4)n3)c2)c1
InChIInChI=1S/C27H25N7O/c1-18-6-7-19(2)23(14-18)33-27(35)31-22-5-3-4-21(15-22)24-17-34-13-12-29-26(34)25(32-24)30-16-20-8-10-28-11-9-20/h3-15,17H,16H2,1-2H3,(H,30,32)(H2,31,33,35)
InChIKeyNBZQBLWZQATODT-UHFFFAOYSA-N
MW463.55 g/mol
LogP5.66
Rot. Bonds6

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

1-(2,5-dimethylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (PubChem CID 46879191) has the molecular formula C27H25N7O and a molecular weight of 463.55 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
PubChem CID46879191
Molecular FormulaC27H25N7O
Molecular Weight463.55 g/mol
Exact Mass463.21
IUPAC Name1-(2,5-dimethylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESCc1ccc(C)c(NC(=O)Nc2cccc(-c3cn4ccnc4c(NCc4ccncc4)n3)c2)c1
InChIInChI=1S/C27H25N7O/c1-18-6-7-19(2)23(14-18)33-27(35)31-22-5-3-4-21(15-22)24-17-34-13-12-29-26(34)25(32-24)30-16-20-8-10-28-11-9-20/h3-15,17H,16H2,1-2H3,(H,30,32)(H2,31,33,35)
InChIKeyNBZQBLWZQATODT-UHFFFAOYSA-N
XLogP5.66
TPSA96.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (CID 46879191) is 1-(2,5-dimethylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is Cc1ccc(C)c(NC(=O)Nc2cccc(-c3cn4ccnc4c(NCc4ccncc4)n3)c2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The InChIKey is NBZQBLWZQATODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O/c1-18-6-7-19(2)23(14-18)33-27(35)31-22-5-3-4-21(15-22)24-17-34-13-12-29-26(34)25(32-24)30-16-20-8-10-28-11-9-20/h3-15,17H,16H2,1-2H3,(H,30,32)(H2,31,33,35).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
1-(2,5-dimethylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea has a molecular weight of 463.55 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is sourced from PubChem (CID 46879191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).