4-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine

C17H21N7 — CID 166685038

IUPAC4-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCCN1CCc2ccc(-c3nc(N)nc4c3c(N)nn4C)cc2C1
InChIInChI=1S/C17H21N7/c1-3-24-7-6-10-4-5-11(8-12(10)9-24)14-13-15(18)22-23(2)16(13)21-17(19)20-14/h4-5,8H,3,6-7,9H2,1-2H3,(H2,18,22)(H2,19,20,21)
InChIKeyFAJHJYHPDLRPII-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.57
Rot. Bonds2

About 4-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine

4-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 166685038) has the molecular formula C17H21N7 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID166685038
Molecular FormulaC17H21N7
Molecular Weight323.40 g/mol
Exact Mass323.19
IUPAC Name4-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCCN1CCc2ccc(-c3nc(N)nc4c3c(N)nn4C)cc2C1
InChIInChI=1S/C17H21N7/c1-3-24-7-6-10-4-5-11(8-12(10)9-24)14-13-15(18)22-23(2)16(13)21-17(19)20-14/h4-5,8H,3,6-7,9H2,1-2H3,(H2,18,22)(H2,19,20,21)
InChIKeyFAJHJYHPDLRPII-UHFFFAOYSA-N
XLogP1.57
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 166685038) is 4-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine is CCN1CCc2ccc(-c3nc(N)nc4c3c(N)nn4C)cc2C1.
What is the InChIKey of 4-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is FAJHJYHPDLRPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7/c1-3-24-7-6-10-4-5-11(8-12(10)9-24)14-13-15(18)22-23(2)16(13)21-17(19)20-14/h4-5,8H,3,6-7,9H2,1-2H3,(H2,18,22)(H2,19,20,21).
What are the key properties of 4-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 323.40 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 166685038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).