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

C27H22N8O2 — CID 46879351

IUPAC1-(5-cyano-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESCOc1ccc(C#N)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIInChI=1S/C27H22N8O2/c1-37-24-6-5-19(15-28)13-22(24)34-27(36)32-21-4-2-3-20(14-21)23-17-35-12-11-30-26(35)25(33-23)31-16-18-7-9-29-10-8-18/h2-14,17H,16H2,1H3,(H,31,33)(H2,32,34,36)
InChIKeyGTORWZWUBXOKPC-UHFFFAOYSA-N
MW490.53 g/mol
LogP4.93
Rot. Bonds7

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

1-(5-cyano-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (PubChem CID 46879351) has the molecular formula C27H22N8O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 1-(5-cyano-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-cyano-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
PubChem CID46879351
Molecular FormulaC27H22N8O2
Molecular Weight490.53 g/mol
Exact Mass490.19
IUPAC Name1-(5-cyano-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESCOc1ccc(C#N)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIInChI=1S/C27H22N8O2/c1-37-24-6-5-19(15-28)13-22(24)34-27(36)32-21-4-2-3-20(14-21)23-17-35-12-11-30-26(35)25(33-23)31-16-18-7-9-29-10-8-18/h2-14,17H,16H2,1H3,(H,31,33)(H2,32,34,36)
InChIKeyGTORWZWUBXOKPC-UHFFFAOYSA-N
XLogP4.93
TPSA129.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The IUPAC name of 1-(5-cyano-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (CID 46879351) is 1-(5-cyano-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.
What is the SMILES notation for 1-(5-cyano-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The canonical SMILES for 1-(5-cyano-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is COc1ccc(C#N)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1.
What is the InChIKey of 1-(5-cyano-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The InChIKey is GTORWZWUBXOKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O2/c1-37-24-6-5-19(15-28)13-22(24)34-27(36)32-21-4-2-3-20(14-21)23-17-35-12-11-30-26(35)25(33-23)31-16-18-7-9-29-10-8-18/h2-14,17H,16H2,1H3,(H,31,33)(H2,32,34,36).
What are the key properties of 1-(5-cyano-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
1-(5-cyano-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea has a molecular weight of 490.53 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-2-methoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is sourced from PubChem (CID 46879351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).