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

C21H20F3N7 — CID 42668757

IUPAC4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCN(C)CCNc1nc(-c2ccc(F)cc2F)c2c(N)n(-c3cccc(F)c3)nc2n1
InChIInChI=1S/C21H20F3N7/c1-30(2)9-8-26-21-27-18(15-7-6-13(23)11-16(15)24)17-19(25)31(29-20(17)28-21)14-5-3-4-12(22)10-14/h3-7,10-11H,8-9,25H2,1-2H3,(H,26,28,29)
InChIKeyPSKIDEWXERRJJB-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.46
Rot. Bonds6

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

4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42668757) has the molecular formula C21H20F3N7 and a molecular weight of 427.43 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42668757
Molecular FormulaC21H20F3N7
Molecular Weight427.43 g/mol
Exact Mass427.17
IUPAC Name4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCN(C)CCNc1nc(-c2ccc(F)cc2F)c2c(N)n(-c3cccc(F)c3)nc2n1
InChIInChI=1S/C21H20F3N7/c1-30(2)9-8-26-21-27-18(15-7-6-13(23)11-16(15)24)17-19(25)31(29-20(17)28-21)14-5-3-4-12(22)10-14/h3-7,10-11H,8-9,25H2,1-2H3,(H,26,28,29)
InChIKeyPSKIDEWXERRJJB-UHFFFAOYSA-N
XLogP3.46
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42668757) is 4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is CN(C)CCNc1nc(-c2ccc(F)cc2F)c2c(N)n(-c3cccc(F)c3)nc2n1.
What is the InChIKey of 4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is PSKIDEWXERRJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7/c1-30(2)9-8-26-21-27-18(15-7-6-13(23)11-16(15)24)17-19(25)31(29-20(17)28-21)14-5-3-4-12(22)10-14/h3-7,10-11H,8-9,25H2,1-2H3,(H,26,28,29).
What are the key properties of 4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 427.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42668757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).