1-methyl-3-N-phenyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C21H21N7 — CID 135377099

IUPAC1-methyl-3-N-phenyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCn1nc(Nc2ccccc2)c2cnc(Nc3ccc4c(c3)CNCC4)nc21
InChIInChI=1S/C21H21N7/c1-28-20-18(19(27-28)24-16-5-3-2-4-6-16)13-23-21(26-20)25-17-8-7-14-9-10-22-12-15(14)11-17/h2-8,11,13,22H,9-10,12H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyYBLONGQUHUAXDG-UHFFFAOYSA-N
MW371.45 g/mol
LogP3.50
Rot. Bonds4

About 1-methyl-3-N-phenyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

1-methyl-3-N-phenyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 135377099) has the molecular formula C21H21N7 and a molecular weight of 371.45 g/mol. Its IUPAC name is 1-methyl-3-N-phenyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name1-methyl-3-N-phenyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID135377099
Molecular FormulaC21H21N7
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Name1-methyl-3-N-phenyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCn1nc(Nc2ccccc2)c2cnc(Nc3ccc4c(c3)CNCC4)nc21
InChIInChI=1S/C21H21N7/c1-28-20-18(19(27-28)24-16-5-3-2-4-6-16)13-23-21(26-20)25-17-8-7-14-9-10-22-12-15(14)11-17/h2-8,11,13,22H,9-10,12H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyYBLONGQUHUAXDG-UHFFFAOYSA-N
XLogP3.50
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-N-phenyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 1-methyl-3-N-phenyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 135377099) is 1-methyl-3-N-phenyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 1-methyl-3-N-phenyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 1-methyl-3-N-phenyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is Cn1nc(Nc2ccccc2)c2cnc(Nc3ccc4c(c3)CNCC4)nc21.
What is the InChIKey of 1-methyl-3-N-phenyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is YBLONGQUHUAXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7/c1-28-20-18(19(27-28)24-16-5-3-2-4-6-16)13-23-21(26-20)25-17-8-7-14-9-10-22-12-15(14)11-17/h2-8,11,13,22H,9-10,12H2,1H3,(H,24,27)(H,23,25,26).
What are the key properties of 1-methyl-3-N-phenyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
1-methyl-3-N-phenyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 371.45 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-N-phenyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 135377099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).