2-[2-amino-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol

C20H22ClF3N6O — CID 90644773

IUPAC2-[2-amino-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol
SMILESCN1CCN(c2ccc3nc(N)n(CC(O)c4ccc(C(F)(F)F)cc4Cl)c3n2)CC1
InChIInChI=1S/C20H22ClF3N6O/c1-28-6-8-29(9-7-28)17-5-4-15-18(27-17)30(19(25)26-15)11-16(31)13-3-2-12(10-14(13)21)20(22,23)24/h2-5,10,16,31H,6-9,11H2,1H3,(H2,25,26)
InChIKeyZQMUEFCLRDQIPA-UHFFFAOYSA-N
MW454.88 g/mol
LogP3.17
Rot. Bonds4

About 2-[2-amino-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol

2-[2-amino-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol (PubChem CID 90644773) has the molecular formula C20H22ClF3N6O and a molecular weight of 454.88 g/mol. Its IUPAC name is 2-[2-amino-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[2-amino-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol
PubChem CID90644773
Molecular FormulaC20H22ClF3N6O
Molecular Weight454.88 g/mol
Exact Mass454.15
IUPAC Name2-[2-amino-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol
SMILESCN1CCN(c2ccc3nc(N)n(CC(O)c4ccc(C(F)(F)F)cc4Cl)c3n2)CC1
InChIInChI=1S/C20H22ClF3N6O/c1-28-6-8-29(9-7-28)17-5-4-15-18(27-17)30(19(25)26-15)11-16(31)13-3-2-12(10-14(13)21)20(22,23)24/h2-5,10,16,31H,6-9,11H2,1H3,(H2,25,26)
InChIKeyZQMUEFCLRDQIPA-UHFFFAOYSA-N
XLogP3.17
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-[2-amino-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol (CID 90644773) is 2-[2-amino-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-[2-amino-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-[2-amino-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol is CN1CCN(c2ccc3nc(N)n(CC(O)c4ccc(C(F)(F)F)cc4Cl)c3n2)CC1.
What is the InChIKey of 2-[2-amino-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol?
The InChIKey is ZQMUEFCLRDQIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N6O/c1-28-6-8-29(9-7-28)17-5-4-15-18(27-17)30(19(25)26-15)11-16(31)13-3-2-12(10-14(13)21)20(22,23)24/h2-5,10,16,31H,6-9,11H2,1H3,(H2,25,26).
What are the key properties of 2-[2-amino-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol?
2-[2-amino-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 454.88 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridin-3-yl]-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 90644773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).