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

C24H17F3N6 — CID 42808298

IUPAC6-N-benzyl-4-(2,4-difluorophenyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccc(F)cc3F)nc(NCc3ccccc3)nc2nn1-c1ccc(F)cc1
InChIInChI=1S/C24H17F3N6/c25-15-6-9-17(10-7-15)33-22(28)20-21(18-11-8-16(26)12-19(18)27)30-24(31-23(20)32-33)29-13-14-4-2-1-3-5-14/h1-12H,13,28H2,(H,29,31,32)
InChIKeyHHPLMWFMOPBKOR-UHFFFAOYSA-N
MW446.44 g/mol
LogP5.09
Rot. Bonds5

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

6-N-benzyl-4-(2,4-difluorophenyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42808298) has the molecular formula C24H17F3N6 and a molecular weight of 446.44 g/mol. Its IUPAC name is 6-N-benzyl-4-(2,4-difluorophenyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name6-N-benzyl-4-(2,4-difluorophenyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42808298
Molecular FormulaC24H17F3N6
Molecular Weight446.44 g/mol
Exact Mass446.15
IUPAC Name6-N-benzyl-4-(2,4-difluorophenyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccc(F)cc3F)nc(NCc3ccccc3)nc2nn1-c1ccc(F)cc1
InChIInChI=1S/C24H17F3N6/c25-15-6-9-17(10-7-15)33-22(28)20-21(18-11-8-16(26)12-19(18)27)30-24(31-23(20)32-33)29-13-14-4-2-1-3-5-14/h1-12H,13,28H2,(H,29,31,32)
InChIKeyHHPLMWFMOPBKOR-UHFFFAOYSA-N
XLogP5.09
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-benzyl-2,4-bis(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807953
4-(2-fluorophenyl)-2-(3-fluorophenyl)-6-N-(pyridin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668511
2-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667508
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-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668740
4-(2,4-difluorophenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808305
6-N,2-dibenzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668411
4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668860
4-(2-chlorophenyl)-6-N-(cyclopropylmethyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667787
4-(2-chlorophenyl)-2-(4-fluorophenyl)-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667788
4-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668772
4-(2-fluoro-4-methoxyphenyl)-2-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667514

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-4-(2,4-difluorophenyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 6-N-benzyl-4-(2,4-difluorophenyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42808298) is 6-N-benzyl-4-(2,4-difluorophenyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 6-N-benzyl-4-(2,4-difluorophenyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 6-N-benzyl-4-(2,4-difluorophenyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is Nc1c2c(-c3ccc(F)cc3F)nc(NCc3ccccc3)nc2nn1-c1ccc(F)cc1.
What is the InChIKey of 6-N-benzyl-4-(2,4-difluorophenyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is HHPLMWFMOPBKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6/c25-15-6-9-17(10-7-15)33-22(28)20-21(18-11-8-16(26)12-19(18)27)30-24(31-23(20)32-33)29-13-14-4-2-1-3-5-14/h1-12H,13,28H2,(H,29,31,32).
What are the key properties of 6-N-benzyl-4-(2,4-difluorophenyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
6-N-benzyl-4-(2,4-difluorophenyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 446.44 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-4-(2,4-difluorophenyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42808298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).