2-benzyl-4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine

C22H23F2N7 — CID 42668740

IUPAC2-benzyl-4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCN(C)CCNc1nc(-c2ccc(F)cc2F)c2c(N)n(Cc3ccccc3)nc2n1
InChIInChI=1S/C22H23F2N7/c1-30(2)11-10-26-22-27-19(16-9-8-15(23)12-17(16)24)18-20(25)31(29-21(18)28-22)13-14-6-4-3-5-7-14/h3-9,12H,10-11,13,25H2,1-2H3,(H,26,28,29)
InChIKeyGHZXCJZYQFBSBA-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.38
Rot. Bonds7

About 2-benzyl-4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine

2-benzyl-4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42668740) has the molecular formula C22H23F2N7 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-benzyl-4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name2-benzyl-4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42668740
Molecular FormulaC22H23F2N7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC Name2-benzyl-4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCN(C)CCNc1nc(-c2ccc(F)cc2F)c2c(N)n(Cc3ccccc3)nc2n1
InChIInChI=1S/C22H23F2N7/c1-30(2)11-10-26-22-27-19(16-9-8-15(23)12-17(16)24)18-20(25)31(29-21(18)28-22)13-14-6-4-3-5-7-14/h3-9,12H,10-11,13,25H2,1-2H3,(H,26,28,29)
InChIKeyGHZXCJZYQFBSBA-UHFFFAOYSA-N
XLogP3.38
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668757
2-benzyl-4-(3-chlorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668598
6-N,2-dibenzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668411
6-N-benzyl-4-(2,4-difluorophenyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808298
2-benzyl-4-(2-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668410
4-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668772
2-benzyl-6-N-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668216
2-benzyl-6-N-cyclopentyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668439
2-benzyl-4-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807927
2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808282
4-(3-chloro-4-fluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669484
2-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667508

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 2-benzyl-4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42668740) is 2-benzyl-4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 2-benzyl-4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 2-benzyl-4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine is CN(C)CCNc1nc(-c2ccc(F)cc2F)c2c(N)n(Cc3ccccc3)nc2n1.
What is the InChIKey of 2-benzyl-4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is GHZXCJZYQFBSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7/c1-30(2)11-10-26-22-27-19(16-9-8-15(23)12-17(16)24)18-20(25)31(29-21(18)28-22)13-14-6-4-3-5-7-14/h3-9,12H,10-11,13,25H2,1-2H3,(H,26,28,29).
What are the key properties of 2-benzyl-4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
2-benzyl-4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 423.47 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42668740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).