2-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethanol

C22H22F3N7O — CID 10479240

IUPAC2-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethanol
SMILESOCCNCCCc1cc(Nc2[nH]nc3ncccc23)nc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C22H22F3N7O/c23-22(24,25)17-8-2-1-6-15(17)20-28-14(5-3-9-26-11-12-33)13-18(29-20)30-21-16-7-4-10-27-19(16)31-32-21/h1-2,4,6-8,10,13,26,33H,3,5,9,11-12H2,(H2,27,28,29,30,31,32)
InChIKeyKIAZTGTVDUSYMD-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.69
Rot. Bonds9

About 2-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethanol

2-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethanol (PubChem CID 10479240) has the molecular formula C22H22F3N7O and a molecular weight of 457.46 g/mol. Its IUPAC name is 2-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethanol.

Molecular Properties

Compound Name2-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethanol
PubChem CID10479240
Molecular FormulaC22H22F3N7O
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name2-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethanol
SMILESOCCNCCCc1cc(Nc2[nH]nc3ncccc23)nc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C22H22F3N7O/c23-22(24,25)17-8-2-1-6-15(17)20-28-14(5-3-9-26-11-12-33)13-18(29-20)30-21-16-7-4-10-27-19(16)31-32-21/h1-2,4,6-8,10,13,26,33H,3,5,9,11-12H2,(H2,27,28,29,30,31,32)
InChIKeyKIAZTGTVDUSYMD-UHFFFAOYSA-N
XLogP3.69
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2-phenylethanol (11)
CID 86765994
3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10042950
5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066096
(5-Phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol
CID 21066379
1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine
CID 44129608
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
(S)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino)-2-(3-fluorophenyl)ethanol (17)
CID 86766000
3-(6-{[(1s)-1-(4-Fluorophenyl)ethyl]amino}pyrimidin-4-Yl)pyrazolo[1,5-A]pyrimidin-2-Amine
CID 44159834
pyrazolopyridine, (Rac)-14
CID 44221132
4-(4-(3-(1H-Pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl)phenyl)morpholine
CID 60182393
Il-94
CID 73348907
VU2957
CID 134191471

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethanol?
The IUPAC name of 2-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethanol (CID 10479240) is 2-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethanol.
What is the SMILES notation for 2-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethanol?
The canonical SMILES for 2-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethanol is OCCNCCCc1cc(Nc2[nH]nc3ncccc23)nc(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 2-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethanol?
The InChIKey is KIAZTGTVDUSYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O/c23-22(24,25)17-8-2-1-6-15(17)20-28-14(5-3-9-26-11-12-33)13-18(29-20)30-21-16-7-4-10-27-19(16)31-32-21/h1-2,4,6-8,10,13,26,33H,3,5,9,11-12H2,(H2,27,28,29,30,31,32).
What are the key properties of 2-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethanol?
2-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethanol has a molecular weight of 457.46 g/mol, XLogP of 3.69, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethanol is sourced from PubChem (CID 10479240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).