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

C31H24ClN7O2 — CID 11497780

IUPAC1-(5-chloro-2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESO=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C31H24ClN7O2/c32-23-9-10-28(41-25-7-2-1-3-8-25)26(18-23)38-31(40)36-24-6-4-5-22(17-24)27-20-39-16-15-34-30(39)29(37-27)35-19-21-11-13-33-14-12-21/h1-18,20H,19H2,(H,35,37)(H2,36,38,40)
InChIKeyIBOHJYCESQFVLJ-UHFFFAOYSA-N
MW562.03 g/mol
LogP7.49
Rot. Bonds8

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

1-(5-chloro-2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (PubChem CID 11497780) has the molecular formula C31H24ClN7O2 and a molecular weight of 562.03 g/mol. Its IUPAC name is 1-(5-chloro-2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
PubChem CID11497780
Molecular FormulaC31H24ClN7O2
Molecular Weight562.03 g/mol
Exact Mass561.17
IUPAC Name1-(5-chloro-2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESO=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C31H24ClN7O2/c32-23-9-10-28(41-25-7-2-1-3-8-25)26(18-23)38-31(40)36-24-6-4-5-22(17-24)27-20-39-16-15-34-30(39)29(37-27)35-19-21-11-13-33-14-12-21/h1-18,20H,19H2,(H,35,37)(H2,36,38,40)
InChIKeyIBOHJYCESQFVLJ-UHFFFAOYSA-N
XLogP7.49
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.03
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The IUPAC name of 1-(5-chloro-2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (CID 11497780) is 1-(5-chloro-2-phenoxyphenyl)-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-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The canonical SMILES for 1-(5-chloro-2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cc(Cl)ccc1Oc1ccccc1.
What is the InChIKey of 1-(5-chloro-2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The InChIKey is IBOHJYCESQFVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN7O2/c32-23-9-10-28(41-25-7-2-1-3-8-25)26(18-23)38-31(40)36-24-6-4-5-22(17-24)27-20-39-16-15-34-30(39)29(37-27)35-19-21-11-13-33-14-12-21/h1-18,20H,19H2,(H,35,37)(H2,36,38,40).
What are the key properties of 1-(5-chloro-2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
1-(5-chloro-2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea has a molecular weight of 562.03 g/mol, XLogP of 7.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is sourced from PubChem (CID 11497780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).