3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

C23H24FN7O — CID 164865245

IUPAC3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(F)cc1NCc1ccc(-c2nn(C3CCNC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C23H24FN7O/c1-32-19-7-6-16(24)10-18(19)27-11-14-2-4-15(5-3-14)21-20-22(25)28-13-29-23(20)31(30-21)17-8-9-26-12-17/h2-7,10,13,17,26-27H,8-9,11-12H2,1H3,(H2,25,28,29)
InChIKeyZPXFHNKCPSSCPQ-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.37
Rot. Bonds6

About 3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 164865245) has the molecular formula C23H24FN7O and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID164865245
Molecular FormulaC23H24FN7O
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(F)cc1NCc1ccc(-c2nn(C3CCNC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C23H24FN7O/c1-32-19-7-6-16(24)10-18(19)27-11-14-2-4-15(5-3-14)21-20-22(25)28-13-29-23(20)31(30-21)17-8-9-26-12-17/h2-7,10,13,17,26-27H,8-9,11-12H2,1H3,(H2,25,28,29)
InChIKeyZPXFHNKCPSSCPQ-UHFFFAOYSA-N
XLogP3.37
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 164851109
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide
CID 118579117
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzamide
CID 118579328
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide
CID 22346979
3-(4-methoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 71514022
3-(6-methoxy-3-pyridinyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 71514262
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide
CID 118579024
N-[[4-[4-amino-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 176774266
3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 6539961
N-[[4-[4-amino-1-[1-(4-formylphenyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 164851246
(3R)-3-[4-amino-3-[4-[[(4-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118579035
N-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 118579141

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 164865245) is 3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(F)cc1NCc1ccc(-c2nn(C3CCNC3)c3ncnc(N)c23)cc1.
What is the InChIKey of 3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZPXFHNKCPSSCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O/c1-32-19-7-6-16(24)10-18(19)27-11-14-2-4-15(5-3-14)21-20-22(25)28-13-29-23(20)31(30-21)17-8-9-26-12-17/h2-7,10,13,17,26-27H,8-9,11-12H2,1H3,(H2,25,28,29).
What are the key properties of 3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 433.49 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 164865245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).