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

C28H24F3N7O3 — CID 11606531

IUPAC1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESCOc1cc(OC)c(C(F)(F)F)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIInChI=1S/C28H24F3N7O3/c1-40-23-14-24(41-2)21(13-20(23)28(29,30)31)37-27(39)35-19-5-3-4-18(12-19)22-16-38-11-10-33-26(38)25(36-22)34-15-17-6-8-32-9-7-17/h3-14,16H,15H2,1-2H3,(H,34,36)(H2,35,37,39)
InChIKeyYAYODJGNSKFEGH-UHFFFAOYSA-N
MW563.54 g/mol
LogP6.08
Rot. Bonds8

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

1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (PubChem CID 11606531) has the molecular formula C28H24F3N7O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
PubChem CID11606531
Molecular FormulaC28H24F3N7O3
Molecular Weight563.54 g/mol
Exact Mass563.19
IUPAC Name1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESCOc1cc(OC)c(C(F)(F)F)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIInChI=1S/C28H24F3N7O3/c1-40-23-14-24(41-2)21(13-20(23)28(29,30)31)37-27(39)35-19-5-3-4-18(12-19)22-16-38-11-10-33-26(38)25(36-22)34-15-17-6-8-32-9-7-17/h3-14,16H,15H2,1-2H3,(H,34,36)(H2,35,37,39)
InChIKeyYAYODJGNSKFEGH-UHFFFAOYSA-N
XLogP6.08
TPSA114.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The IUPAC name of 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (CID 11606531) is 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.
What is the SMILES notation for 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The canonical SMILES for 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is COc1cc(OC)c(C(F)(F)F)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1.
What is the InChIKey of 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The InChIKey is YAYODJGNSKFEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O3/c1-40-23-14-24(41-2)21(13-20(23)28(29,30)31)37-27(39)35-19-5-3-4-18(12-19)22-16-38-11-10-33-26(38)25(36-22)34-15-17-6-8-32-9-7-17/h3-14,16H,15H2,1-2H3,(H,34,36)(H2,35,37,39).
What are the key properties of 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea has a molecular weight of 563.54 g/mol, XLogP of 6.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is sourced from PubChem (CID 11606531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).