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

C18H19N7O — CID 163407746

IUPAC1-N-(2-methoxyethyl)-1-N-methyl-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine
SMILESCOCCN(C)c1nccc2cc(Nc3[nH]nc4nccnc34)ccc12
InChIInChI=1S/C18H19N7O/c1-25(9-10-26-2)18-14-4-3-13(11-12(14)5-6-21-18)22-17-15-16(23-24-17)20-8-7-19-15/h3-8,11H,9-10H2,1-2H3,(H2,20,22,23,24)
InChIKeyNGSHDEFWWFMCQX-UHFFFAOYSA-N
MW349.40 g/mol
LogP2.73
Rot. Bonds6

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

1-N-(2-methoxyethyl)-1-N-methyl-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine (PubChem CID 163407746) has the molecular formula C18H19N7O and a molecular weight of 349.40 g/mol. Its IUPAC name is 1-N-(2-methoxyethyl)-1-N-methyl-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine.

Molecular Properties

Compound Name1-N-(2-methoxyethyl)-1-N-methyl-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine
PubChem CID163407746
Molecular FormulaC18H19N7O
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name1-N-(2-methoxyethyl)-1-N-methyl-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine
SMILESCOCCN(C)c1nccc2cc(Nc3[nH]nc4nccnc34)ccc12
InChIInChI=1S/C18H19N7O/c1-25(9-10-26-2)18-14-4-3-13(11-12(14)5-6-21-18)22-17-15-16(23-24-17)20-8-7-19-15/h3-8,11H,9-10H2,1-2H3,(H2,20,22,23,24)
InChIKeyNGSHDEFWWFMCQX-UHFFFAOYSA-N
XLogP2.73
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methoxyethyl)-1-N-methyl-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine?
The IUPAC name of 1-N-(2-methoxyethyl)-1-N-methyl-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine (CID 163407746) is 1-N-(2-methoxyethyl)-1-N-methyl-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine.
What is the SMILES notation for 1-N-(2-methoxyethyl)-1-N-methyl-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine?
The canonical SMILES for 1-N-(2-methoxyethyl)-1-N-methyl-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine is COCCN(C)c1nccc2cc(Nc3[nH]nc4nccnc34)ccc12.
What is the InChIKey of 1-N-(2-methoxyethyl)-1-N-methyl-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine?
The InChIKey is NGSHDEFWWFMCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O/c1-25(9-10-26-2)18-14-4-3-13(11-12(14)5-6-21-18)22-17-15-16(23-24-17)20-8-7-19-15/h3-8,11H,9-10H2,1-2H3,(H2,20,22,23,24).
What are the key properties of 1-N-(2-methoxyethyl)-1-N-methyl-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine?
1-N-(2-methoxyethyl)-1-N-methyl-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine has a molecular weight of 349.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-methoxyethyl)-1-N-methyl-6-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinoline-1,6-diamine is sourced from PubChem (CID 163407746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).