2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine

C29H26F3N7O — CID 42808525

IUPAC2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccc(CN2CCN(c3nc(-c4cccc(F)c4)c4c(N)n(-c5cc(F)ccc5F)nc4n3)CC2)cc1
InChIInChI=1S/C29H26F3N7O/c1-40-22-8-5-18(6-9-22)17-37-11-13-38(14-12-37)29-34-26(19-3-2-4-20(30)15-19)25-27(33)39(36-28(25)35-29)24-16-21(31)7-10-23(24)32/h2-10,15-16H,11-14,17,33H2,1H3
InChIKeyQJSVFCFHJCUGSP-UHFFFAOYSA-N
MW545.57 g/mol
LogP4.81
Rot. Bonds6

About 2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine

2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42808525) has the molecular formula C29H26F3N7O and a molecular weight of 545.57 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42808525
Molecular FormulaC29H26F3N7O
Molecular Weight545.57 g/mol
Exact Mass545.22
IUPAC Name2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccc(CN2CCN(c3nc(-c4cccc(F)c4)c4c(N)n(-c5cc(F)ccc5F)nc4n3)CC2)cc1
InChIInChI=1S/C29H26F3N7O/c1-40-22-8-5-18(6-9-22)17-37-11-13-38(14-12-37)29-34-26(19-3-2-4-20(30)15-19)25-27(33)39(36-28(25)35-29)24-16-21(31)7-10-23(24)32/h2-10,15-16H,11-14,17,33H2,1H3
InChIKeyQJSVFCFHJCUGSP-UHFFFAOYSA-N
XLogP4.81
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42808324
2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807948
6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807984
4-(3-fluorophenyl)-2-(4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668828
6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668520
6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667997
4-(3-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42808342
4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668645
6-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667834
1-[4-[3-amino-2-(3-fluorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 42668993
6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 83277968
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-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine (CID 42808525) is 2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine is COc1ccc(CN2CCN(c3nc(-c4cccc(F)c4)c4c(N)n(-c5cc(F)ccc5F)nc4n3)CC2)cc1.
What is the InChIKey of 2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is QJSVFCFHJCUGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O/c1-40-22-8-5-18(6-9-22)17-37-11-13-38(14-12-37)29-34-26(19-3-2-4-20(30)15-19)25-27(33)39(36-28(25)35-29)24-16-21(31)7-10-23(24)32/h2-10,15-16H,11-14,17,33H2,1H3.
What are the key properties of 2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 545.57 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42808525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).