1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine

C26H29FN6O2 — CID 68512170

IUPAC1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine
SMILESCOc1ccc(Cn2nc(N3CCC(N(C)C)C3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1
InChIInChI=1S/C26H29FN6O2/c1-31(2)19-11-13-32(16-19)26-24-23(35-22-9-6-18(28)14-21(22)27)10-12-29-25(24)33(30-26)15-17-4-7-20(34-3)8-5-17/h4-10,12,14,19H,11,13,15-16,28H2,1-3H3
InChIKeyXWYGZKOXNMNJAX-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.14
Rot. Bonds7

About 1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine

1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 68512170) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID68512170
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine
SMILESCOc1ccc(Cn2nc(N3CCC(N(C)C)C3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1
InChIInChI=1S/C26H29FN6O2/c1-31(2)19-11-13-32(16-19)26-24-23(35-22-9-6-18(28)14-21(22)27)10-12-29-25(24)33(30-26)15-17-4-7-20(34-3)8-5-17/h4-10,12,14,19H,11,13,15-16,28H2,1-3H3
InChIKeyXWYGZKOXNMNJAX-UHFFFAOYSA-N
XLogP4.14
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine 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

Taletrectinib
CID 72202474
Acrizanib
CID 59394698
N-(3-methoxyphenyl)-1-methyl-6-(4-methylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16456451
N~7~-(4-Ethoxyphenyl)-6-Methyl-N~5~-[(3s)-Piperidin-3-Yl]pyrazolo[1,5-A]pyrimidine-5,7-Diamine
CID 49867482
N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-b]pyridin-6-amine
CID 71452170
(S)-4-(6-amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 76282073
1-[4-(Methylamino)cyclohexyl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 156012832
Sdccggsk-0000007.P001
CID 9604943
3-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]triazolo[4,5-b]pyridin-6-amine
CID 42602774
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(4-(2-(dimethylamino)ethoxy)phenyl)urea
CID 45488034
N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 53239950
8-(4-Methoxyphenyl)-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59199121

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine (CID 68512170) is 1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine is COc1ccc(Cn2nc(N3CCC(N(C)C)C3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1.
What is the InChIKey of 1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is XWYGZKOXNMNJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-31(2)19-11-13-32(16-19)26-24-23(35-22-9-6-18(28)14-21(22)27)10-12-29-25(24)33(30-26)15-17-4-7-20(34-3)8-5-17/h4-10,12,14,19H,11,13,15-16,28H2,1-3H3.
What are the key properties of 1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 476.56 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 68512170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).