4-N-(2,2-difluoroethyl)-6-N-(3,4-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C14H12F4N6 — CID 134158219

IUPAC4-N-(2,2-difluoroethyl)-6-N-(3,4-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCn1ncc2c(NCC(F)F)nc(Nc3ccc(F)c(F)c3)nc21
InChIInChI=1S/C14H12F4N6/c1-24-13-8(5-20-24)12(19-6-11(17)18)22-14(23-13)21-7-2-3-9(15)10(16)4-7/h2-5,11H,6H2,1H3,(H2,19,21,22,23)
InChIKeyIJJCGDQCZJYCJN-UHFFFAOYSA-N
MW340.28 g/mol
LogP3.06
Rot. Bonds5

About 4-N-(2,2-difluoroethyl)-6-N-(3,4-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-(2,2-difluoroethyl)-6-N-(3,4-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 134158219) has the molecular formula C14H12F4N6 and a molecular weight of 340.28 g/mol. Its IUPAC name is 4-N-(2,2-difluoroethyl)-6-N-(3,4-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,2-difluoroethyl)-6-N-(3,4-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID134158219
Molecular FormulaC14H12F4N6
Molecular Weight340.28 g/mol
Exact Mass340.11
IUPAC Name4-N-(2,2-difluoroethyl)-6-N-(3,4-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCn1ncc2c(NCC(F)F)nc(Nc3ccc(F)c(F)c3)nc21
InChIInChI=1S/C14H12F4N6/c1-24-13-8(5-20-24)12(19-6-11(17)18)22-14(23-13)21-7-2-3-9(15)10(16)4-7/h2-5,11H,6H2,1H3,(H2,19,21,22,23)
InChIKeyIJJCGDQCZJYCJN-UHFFFAOYSA-N
XLogP3.06
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-(3,4-difluorophenyl)-4-N-ethyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 134158228
6-N-(3,4-difluorophenyl)-4-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 134158210
6-N-(3,4-difluorophenyl)-4-N-(3-methoxycyclohexyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 134158284
4-N-benzyl-6-N-(3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 8547337
4-N-(3-chlorophenyl)-6-N-(4-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 8545698
2-[[6-(3-chloroanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
CID 7216354
2-[[6-(3,4-dimethoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
CID 7162561
N-(2,2-difluoroethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 79099379
6-N-(3,4-dimethylphenyl)-1-methyl-4-N-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 8545365
4-N-(2,4-dimethylphenyl)-6-N-(4-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 27486830
6-N-(4-chlorophenyl)-4-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
CID 163335716
2-[[6-(4-chloro-2-methylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
CID 8547730

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-difluoroethyl)-6-N-(3,4-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,2-difluoroethyl)-6-N-(3,4-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 134158219) is 4-N-(2,2-difluoroethyl)-6-N-(3,4-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,2-difluoroethyl)-6-N-(3,4-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,2-difluoroethyl)-6-N-(3,4-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is Cn1ncc2c(NCC(F)F)nc(Nc3ccc(F)c(F)c3)nc21.
What is the InChIKey of 4-N-(2,2-difluoroethyl)-6-N-(3,4-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is IJJCGDQCZJYCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N6/c1-24-13-8(5-20-24)12(19-6-11(17)18)22-14(23-13)21-7-2-3-9(15)10(16)4-7/h2-5,11H,6H2,1H3,(H2,19,21,22,23).
What are the key properties of 4-N-(2,2-difluoroethyl)-6-N-(3,4-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-(2,2-difluoroethyl)-6-N-(3,4-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 340.28 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-difluoroethyl)-6-N-(3,4-difluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 134158219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).