1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine

C23H25N7O — CID 67003357

IUPAC1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCOc1ccc(Cn2ncc3cnc(Nc4ccc(N5CCNCC5)cc4)nc32)cc1
InChIInChI=1S/C23H25N7O/c1-31-21-8-2-17(3-9-21)16-30-22-18(15-26-30)14-25-23(28-22)27-19-4-6-20(7-5-19)29-12-10-24-11-13-29/h2-9,14-15,24H,10-13,16H2,1H3,(H,25,27,28)
InChIKeySOMQXJCZKFSGHR-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.04
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine

1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 67003357) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID67003357
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCOc1ccc(Cn2ncc3cnc(Nc4ccc(N5CCNCC5)cc4)nc32)cc1
InChIInChI=1S/C23H25N7O/c1-31-21-8-2-17(3-9-21)16-30-22-18(15-26-30)14-25-23(28-22)27-19-4-6-20(7-5-19)29-12-10-24-11-13-29/h2-9,14-15,24H,10-13,16H2,1H3,(H,25,27,28)
InChIKeySOMQXJCZKFSGHR-UHFFFAOYSA-N
XLogP3.04
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide
CID 59419390
1-cyclohexyl-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 59686636
2-[4-[[1-[(3-fluoro-5-piperazin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 56932824
3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzaldehyde
CID 144699776
ethyl 2-[6-(4-piperidin-1-ylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 67003385
1-(4-methoxyphenyl)-N-(4-methylsulfanylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 24957876
9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one
CID 58016031
1-[(1S)-1,2-dihydroacenaphthylen-1-yl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 24999961
6-(3-methylbutyl)-7-pentan-3-yl-N-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 161342534
N-[4-[[6-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-2-enamide
CID 162774428
N-(1-methylpyrazol-4-yl)-1-[(3-piperidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 56932982
5-methoxy-N-(4-piperazin-1-ylphenyl)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-amine
CID 23648870

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 67003357) is 1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine is COc1ccc(Cn2ncc3cnc(Nc4ccc(N5CCNCC5)cc4)nc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is SOMQXJCZKFSGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-31-21-8-2-17(3-9-21)16-30-22-18(15-26-30)14-25-23(28-22)27-19-4-6-20(7-5-19)29-12-10-24-11-13-29/h2-9,14-15,24H,10-13,16H2,1H3,(H,25,27,28).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 415.50 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 67003357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).