2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C26H26N8 — CID 118482168

IUPAC2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESc1cnn(Cc2ccc(Cn3cc4c(NCc5ccc6c(c5)CNCC6)ncnc4n3)cc2)c1
InChIInChI=1S/C26H26N8/c1-9-31-33(11-1)15-19-2-4-20(5-3-19)16-34-17-24-25(29-18-30-26(24)32-34)28-13-21-6-7-22-8-10-27-14-23(22)12-21/h1-7,9,11-12,17-18,27H,8,10,13-16H2,(H,28,29,30,32)
InChIKeyGDXBLDVOXCFXDY-UHFFFAOYSA-N
MW450.55 g/mol
LogP3.38
Rot. Bonds7

About 2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118482168) has the molecular formula C26H26N8 and a molecular weight of 450.55 g/mol. Its IUPAC name is 2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118482168
Molecular FormulaC26H26N8
Molecular Weight450.55 g/mol
Exact Mass450.23
IUPAC Name2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESc1cnn(Cc2ccc(Cn3cc4c(NCc5ccc6c(c5)CNCC6)ncnc4n3)cc2)c1
InChIInChI=1S/C26H26N8/c1-9-31-33(11-1)15-19-2-4-20(5-3-19)16-34-17-24-25(29-18-30-26(24)32-34)28-13-21-6-7-22-8-10-27-14-23(22)12-21/h1-7,9,11-12,17-18,27H,8,10,13-16H2,(H,28,29,30,32)
InChIKeyGDXBLDVOXCFXDY-UHFFFAOYSA-N
XLogP3.38
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 118482168) is 2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is c1cnn(Cc2ccc(Cn3cc4c(NCc5ccc6c(c5)CNCC6)ncnc4n3)cc2)c1.
What is the InChIKey of 2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GDXBLDVOXCFXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8/c1-9-31-33(11-1)15-19-2-4-20(5-3-19)16-34-17-24-25(29-18-30-26(24)32-34)28-13-21-6-7-22-8-10-27-14-23(22)12-21/h1-7,9,11-12,17-18,27H,8,10,13-16H2,(H,28,29,30,32).
What are the key properties of 2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 450.55 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118482168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).