1-[3-[7-(4-amino-5-cyanopyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C21H15F3N8O — CID 44548398

IUPAC1-[3-[7-(4-amino-5-cyanopyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESN#Cc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1N
InChIInChI=1S/C21H15F3N8O/c22-21(23,24)11-29-20(33)30-15-3-1-2-12(6-15)16-10-27-17-7-13(4-5-32(16)17)19-28-9-14(8-25)18(26)31-19/h1-7,9-10H,11H2,(H2,26,28,31)(H2,29,30,33)
InChIKeyHNECORHYIPPIPP-UHFFFAOYSA-N
MW452.40 g/mol
LogP3.60
Rot. Bonds4

About 1-[3-[7-(4-amino-5-cyanopyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-(4-amino-5-cyanopyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 44548398) has the molecular formula C21H15F3N8O and a molecular weight of 452.40 g/mol. Its IUPAC name is 1-[3-[7-(4-amino-5-cyanopyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-(4-amino-5-cyanopyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID44548398
Molecular FormulaC21H15F3N8O
Molecular Weight452.40 g/mol
Exact Mass452.13
IUPAC Name1-[3-[7-(4-amino-5-cyanopyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESN#Cc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1N
InChIInChI=1S/C21H15F3N8O/c22-21(23,24)11-29-20(33)30-15-3-1-2-12(6-15)16-10-27-17-7-13(4-5-32(16)17)19-28-9-14(8-25)18(26)31-19/h1-7,9-10H,11H2,(H2,26,28,31)(H2,29,30,33)
InChIKeyHNECORHYIPPIPP-UHFFFAOYSA-N
XLogP3.60
TPSA134.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 5329424

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(4-amino-5-cyanopyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-(4-amino-5-cyanopyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 44548398) is 1-[3-[7-(4-amino-5-cyanopyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-(4-amino-5-cyanopyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-(4-amino-5-cyanopyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is N#Cc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1N.
What is the InChIKey of 1-[3-[7-(4-amino-5-cyanopyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is HNECORHYIPPIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N8O/c22-21(23,24)11-29-20(33)30-15-3-1-2-12(6-15)16-10-27-17-7-13(4-5-32(16)17)19-28-9-14(8-25)18(26)31-19/h1-7,9-10H,11H2,(H2,26,28,31)(H2,29,30,33).
What are the key properties of 1-[3-[7-(4-amino-5-cyanopyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-(4-amino-5-cyanopyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 452.40 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(4-amino-5-cyanopyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 44548398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).