3-[4-amino-1-[[2-(cyclobutylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C25H22FN7O — CID 70901537

IUPAC3-[4-amino-1-[[2-(cyclobutylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1NC1CCC1
InChIInChI=1S/C25H22FN7O/c26-17-9-15(10-19(34)11-17)22-21-23(27)28-13-29-25(21)33(32-22)12-16-8-14-4-1-2-7-20(14)31-24(16)30-18-5-3-6-18/h1-2,4,7-11,13,18,34H,3,5-6,12H2,(H,30,31)(H2,27,28,29)
InChIKeyBVGBMLCKIJPWQW-UHFFFAOYSA-N
MW455.50 g/mol
LogP4.48
Rot. Bonds5

About 3-[4-amino-1-[[2-(cyclobutylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[[2-(cyclobutylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 70901537) has the molecular formula C25H22FN7O and a molecular weight of 455.50 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-(cyclobutylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[[2-(cyclobutylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID70901537
Molecular FormulaC25H22FN7O
Molecular Weight455.50 g/mol
Exact Mass455.19
IUPAC Name3-[4-amino-1-[[2-(cyclobutylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1NC1CCC1
InChIInChI=1S/C25H22FN7O/c26-17-9-15(10-19(34)11-17)22-21-23(27)28-13-29-25(21)33(32-22)12-16-8-14-4-1-2-7-20(14)31-24(16)30-18-5-3-6-18/h1-2,4,7-11,13,18,34H,3,5-6,12H2,(H,30,31)(H2,27,28,29)
InChIKeyBVGBMLCKIJPWQW-UHFFFAOYSA-N
XLogP4.48
TPSA114.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-amino-1-[(2-ethylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58514974
1-[(2-chloroquinolin-3-yl)methyl]-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 87141549
3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one
CID 58008741
3-[4-amino-1-[2-(2-phenylbenzimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515201
3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118025680
3-[4-amino-1-[1-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515171
3-pyridin-3-yl-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 58515204
N-[2-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylpropanamide
CID 118063544
3-[4-amino-1-(5-fluoro-2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118025658
2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 58158232
6-[4-amino-1-[[2-(2-pyrrolidin-1-ylethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
CID 58515131
3-[4-amino-1-[[4-[2-(dimethylamino)ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90344923

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[2-(cyclobutylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[[2-(cyclobutylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 70901537) is 3-[4-amino-1-[[2-(cyclobutylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[[2-(cyclobutylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[[2-(cyclobutylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1NC1CCC1.
What is the InChIKey of 3-[4-amino-1-[[2-(cyclobutylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is BVGBMLCKIJPWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O/c26-17-9-15(10-19(34)11-17)22-21-23(27)28-13-29-25(21)33(32-22)12-16-8-14-4-1-2-7-20(14)31-24(16)30-18-5-3-6-18/h1-2,4,7-11,13,18,34H,3,5-6,12H2,(H,30,31)(H2,27,28,29).
What are the key properties of 3-[4-amino-1-[[2-(cyclobutylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[[2-(cyclobutylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 455.50 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[2-(cyclobutylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 70901537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).