N-benzyl-N-methyl-7-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,4-benzotriazin-3-amine

C20H16N8 — CID 122644038

IUPACN-benzyl-N-methyl-7-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,4-benzotriazin-3-amine
SMILESCN(Cc1ccccc1)c1nnc2cc(-c3ncnc4[nH]ncc34)ccc2n1
InChIInChI=1S/C20H16N8/c1-28(11-13-5-3-2-4-6-13)20-24-16-8-7-14(9-17(16)25-27-20)18-15-10-23-26-19(15)22-12-21-18/h2-10,12H,11H2,1H3,(H,21,22,23,26)
InChIKeyJMQQRMKUTSSNMK-UHFFFAOYSA-N
MW368.40 g/mol
LogP2.99
Rot. Bonds4

About N-benzyl-N-methyl-7-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,4-benzotriazin-3-amine

N-benzyl-N-methyl-7-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,4-benzotriazin-3-amine (PubChem CID 122644038) has the molecular formula C20H16N8 and a molecular weight of 368.40 g/mol. Its IUPAC name is N-benzyl-N-methyl-7-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-benzyl-N-methyl-7-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,4-benzotriazin-3-amine
PubChem CID122644038
Molecular FormulaC20H16N8
Molecular Weight368.40 g/mol
Exact Mass368.15
IUPAC NameN-benzyl-N-methyl-7-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,4-benzotriazin-3-amine
SMILESCN(Cc1ccccc1)c1nnc2cc(-c3ncnc4[nH]ncc34)ccc2n1
InChIInChI=1S/C20H16N8/c1-28(11-13-5-3-2-4-6-13)20-24-16-8-7-14(9-17(16)25-27-20)18-15-10-23-26-19(15)22-12-21-18/h2-10,12H,11H2,1H3,(H,21,22,23,26)
InChIKeyJMQQRMKUTSSNMK-UHFFFAOYSA-N
XLogP2.99
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-7-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-benzyl-N-methyl-7-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,4-benzotriazin-3-amine (CID 122644038) is N-benzyl-N-methyl-7-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-benzyl-N-methyl-7-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-benzyl-N-methyl-7-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,4-benzotriazin-3-amine is CN(Cc1ccccc1)c1nnc2cc(-c3ncnc4[nH]ncc34)ccc2n1.
What is the InChIKey of N-benzyl-N-methyl-7-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,4-benzotriazin-3-amine?
The InChIKey is JMQQRMKUTSSNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8/c1-28(11-13-5-3-2-4-6-13)20-24-16-8-7-14(9-17(16)25-27-20)18-15-10-23-26-19(15)22-12-21-18/h2-10,12H,11H2,1H3,(H,21,22,23,26).
What are the key properties of N-benzyl-N-methyl-7-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,4-benzotriazin-3-amine?
N-benzyl-N-methyl-7-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,4-benzotriazin-3-amine has a molecular weight of 368.40 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-7-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 122644038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).