2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine

C26H30FN7O2 — CID 42667498

IUPAC2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOCCN1CCN(c2nc(-c3ccc(OC)cc3F)c3c(N)n(Cc4ccccc4)nc3n2)CC1
InChIInChI=1S/C26H30FN7O2/c1-35-15-14-32-10-12-33(13-11-32)26-29-23(20-9-8-19(36-2)16-21(20)27)22-24(28)34(31-25(22)30-26)17-18-6-4-3-5-7-18/h3-9,16H,10-15,17,28H2,1-2H3
InChIKeyJGKQUOUWGGKOSA-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.04
Rot. Bonds8

About 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine

2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42667498) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42667498
Molecular FormulaC26H30FN7O2
Molecular Weight491.57 g/mol
Exact Mass491.24
IUPAC Name2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOCCN1CCN(c2nc(-c3ccc(OC)cc3F)c3c(N)n(Cc4ccccc4)nc3n2)CC1
InChIInChI=1S/C26H30FN7O2/c1-35-15-14-32-10-12-33(13-11-32)26-29-23(20-9-8-19(36-2)16-21(20)27)22-24(28)34(31-25(22)30-26)17-18-6-4-3-5-7-18/h3-9,16H,10-15,17,28H2,1-2H3
InChIKeyJGKQUOUWGGKOSA-UHFFFAOYSA-N
XLogP3.04
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668430
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667474
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42807732
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667482
2-benzyl-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807741
ethyl (3R)-1-[3-amino-2-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate
CID 93128084
2-benzyl-4-(2-fluorophenyl)-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 46133539
ethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 42808169
6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667553
2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42808324
2-[4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 42668427
2-benzyl-4-(3-fluorophenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42668786

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine (CID 42667498) is 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine is COCCN1CCN(c2nc(-c3ccc(OC)cc3F)c3c(N)n(Cc4ccccc4)nc3n2)CC1.
What is the InChIKey of 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is JGKQUOUWGGKOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2/c1-35-15-14-32-10-12-33(13-11-32)26-29-23(20-9-8-19(36-2)16-21(20)27)22-24(28)34(31-25(22)30-26)17-18-6-4-3-5-7-18/h3-9,16H,10-15,17,28H2,1-2H3.
What are the key properties of 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 491.57 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42667498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).