1-N-methyl-1-N-(2-morpholin-4-ylethyl)-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine

C21H24N8O — CID 163407745

IUPAC1-N-methyl-1-N-(2-morpholin-4-ylethyl)-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine
SMILESCN(CCN1CCOCC1)c1nccc2cc(Nc3[nH]nc4nccnc34)ccc12
InChIInChI=1S/C21H24N8O/c1-28(8-9-29-10-12-30-13-11-29)21-17-3-2-16(14-15(17)4-5-24-21)25-20-18-19(26-27-20)23-7-6-22-18/h2-7,14H,8-13H2,1H3,(H2,23,25,26,27)
InChIKeyIPDOANSPZXHOAI-UHFFFAOYSA-N
MW404.48 g/mol
LogP2.41
Rot. Bonds6

About 1-N-methyl-1-N-(2-morpholin-4-ylethyl)-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine

1-N-methyl-1-N-(2-morpholin-4-ylethyl)-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine (PubChem CID 163407745) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is 1-N-methyl-1-N-(2-morpholin-4-ylethyl)-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N-(2-morpholin-4-ylethyl)-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine
PubChem CID163407745
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name1-N-methyl-1-N-(2-morpholin-4-ylethyl)-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine
SMILESCN(CCN1CCOCC1)c1nccc2cc(Nc3[nH]nc4nccnc34)ccc12
InChIInChI=1S/C21H24N8O/c1-28(8-9-29-10-12-30-13-11-29)21-17-3-2-16(14-15(17)4-5-24-21)25-20-18-19(26-27-20)23-7-6-22-18/h2-7,14H,8-13H2,1H3,(H2,23,25,26,27)
InChIKeyIPDOANSPZXHOAI-UHFFFAOYSA-N
XLogP2.41
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-(2-morpholin-4-ylethyl)-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine?
The IUPAC name of 1-N-methyl-1-N-(2-morpholin-4-ylethyl)-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine (CID 163407745) is 1-N-methyl-1-N-(2-morpholin-4-ylethyl)-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine.
What is the SMILES notation for 1-N-methyl-1-N-(2-morpholin-4-ylethyl)-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine?
The canonical SMILES for 1-N-methyl-1-N-(2-morpholin-4-ylethyl)-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine is CN(CCN1CCOCC1)c1nccc2cc(Nc3[nH]nc4nccnc34)ccc12.
What is the InChIKey of 1-N-methyl-1-N-(2-morpholin-4-ylethyl)-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine?
The InChIKey is IPDOANSPZXHOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O/c1-28(8-9-29-10-12-30-13-11-29)21-17-3-2-16(14-15(17)4-5-24-21)25-20-18-19(26-27-20)23-7-6-22-18/h2-7,14H,8-13H2,1H3,(H2,23,25,26,27).
What are the key properties of 1-N-methyl-1-N-(2-morpholin-4-ylethyl)-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine?
1-N-methyl-1-N-(2-morpholin-4-ylethyl)-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine has a molecular weight of 404.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-(2-morpholin-4-ylethyl)-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine is sourced from PubChem (CID 163407745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).