1-methyl-3-[5-(5-methylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]-1-(trifluoromethyl)urea

C20H16F3N7O — CID 45484809

IUPAC1-methyl-3-[5-(5-methylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]-1-(trifluoromethyl)urea
SMILESCc1cnc(-c2cc(-c3cccnc3)cc3nc(NC(=O)N(C)C(F)(F)F)cn23)nc1
InChIInChI=1S/C20H16F3N7O/c1-12-8-25-18(26-9-12)15-6-14(13-4-3-5-24-10-13)7-17-27-16(11-30(15)17)28-19(31)29(2)20(21,22)23/h3-11H,1-2H3,(H,28,31)
InChIKeyXGQBLIMXEPFIQW-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.15
Rot. Bonds3

About 1-methyl-3-[5-(5-methylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]-1-(trifluoromethyl)urea

1-methyl-3-[5-(5-methylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]-1-(trifluoromethyl)urea (PubChem CID 45484809) has the molecular formula C20H16F3N7O and a molecular weight of 427.39 g/mol. Its IUPAC name is 1-methyl-3-[5-(5-methylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]-1-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-methyl-3-[5-(5-methylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]-1-(trifluoromethyl)urea
PubChem CID45484809
Molecular FormulaC20H16F3N7O
Molecular Weight427.39 g/mol
Exact Mass427.14
IUPAC Name1-methyl-3-[5-(5-methylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]-1-(trifluoromethyl)urea
SMILESCc1cnc(-c2cc(-c3cccnc3)cc3nc(NC(=O)N(C)C(F)(F)F)cn23)nc1
InChIInChI=1S/C20H16F3N7O/c1-12-8-25-18(26-9-12)15-6-14(13-4-3-5-24-10-13)7-17-27-16(11-30(15)17)28-19(31)29(2)20(21,22)23/h3-11H,1-2H3,(H,28,31)
InChIKeyXGQBLIMXEPFIQW-UHFFFAOYSA-N
XLogP4.15
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Abemaciclib
CID 46220502
(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90415637
Zipalertinib
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Gsk-3494245
CID 126571915
1H-Pyrrolo(3,2-c)pyridine-1-acetamide, 4-(2-methyl-4-pyridinyl)-N-(5-(2-pyrazinyl)-2-pyridinyl)-
CID 121280694
Bay-985
CID 145925685
(4R)-4-[(1R)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 145954559
4-(7-((Dimethylamino)methyl)-2-(4-fluorophenyl)imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-amine
CID 10133248
6-[3-(2,2-Difluoroethyl)-5-(6-methylpyridin-2-yl)imidazol-4-yl]imidazo[1,2-a]pyridine
CID 135233366
3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine
CID 10249182
(7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo(1,2-a:4,5-c')dipyridin-7-amine
CID 15953860
7-Phenyl-3-(pyridin-4-yl)imidazo[1,2-a]pyridine
CID 5329340

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[5-(5-methylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]-1-(trifluoromethyl)urea?
The IUPAC name of 1-methyl-3-[5-(5-methylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]-1-(trifluoromethyl)urea (CID 45484809) is 1-methyl-3-[5-(5-methylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]-1-(trifluoromethyl)urea.
What is the SMILES notation for 1-methyl-3-[5-(5-methylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]-1-(trifluoromethyl)urea?
The canonical SMILES for 1-methyl-3-[5-(5-methylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]-1-(trifluoromethyl)urea is Cc1cnc(-c2cc(-c3cccnc3)cc3nc(NC(=O)N(C)C(F)(F)F)cn23)nc1.
What is the InChIKey of 1-methyl-3-[5-(5-methylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]-1-(trifluoromethyl)urea?
The InChIKey is XGQBLIMXEPFIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O/c1-12-8-25-18(26-9-12)15-6-14(13-4-3-5-24-10-13)7-17-27-16(11-30(15)17)28-19(31)29(2)20(21,22)23/h3-11H,1-2H3,(H,28,31).
What are the key properties of 1-methyl-3-[5-(5-methylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]-1-(trifluoromethyl)urea?
1-methyl-3-[5-(5-methylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]-1-(trifluoromethyl)urea has a molecular weight of 427.39 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[5-(5-methylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]-1-(trifluoromethyl)urea is sourced from PubChem (CID 45484809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).