1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine

C21H22N6 — CID 134191559

IUPAC1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine
SMILESCc1cc2cc(Nc3n[nH]c4cccnc34)ccc2c(N(C)C2CCC2)n1
InChIInChI=1S/C21H22N6/c1-13-11-14-12-15(24-20-19-18(25-26-20)7-4-10-22-19)8-9-17(14)21(23-13)27(2)16-5-3-6-16/h4,7-12,16H,3,5-6H2,1-2H3,(H2,24,25,26)
InChIKeyJLCYCNOUWNJOGM-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.55
Rot. Bonds4

About 1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine

1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine (PubChem CID 134191559) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine.

Molecular Properties

Compound Name1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine
PubChem CID134191559
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine
SMILESCc1cc2cc(Nc3n[nH]c4cccnc34)ccc2c(N(C)C2CCC2)n1
InChIInChI=1S/C21H22N6/c1-13-11-14-12-15(24-20-19-18(25-26-20)7-4-10-22-19)8-9-17(14)21(23-13)27(2)16-5-3-6-16/h4,7-12,16H,3,5-6H2,1-2H3,(H2,24,25,26)
InChIKeyJLCYCNOUWNJOGM-UHFFFAOYSA-N
XLogP4.55
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine?
The IUPAC name of 1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine (CID 134191559) is 1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine.
What is the SMILES notation for 1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine?
The canonical SMILES for 1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine is Cc1cc2cc(Nc3n[nH]c4cccnc34)ccc2c(N(C)C2CCC2)n1.
What is the InChIKey of 1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine?
The InChIKey is JLCYCNOUWNJOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c1-13-11-14-12-15(24-20-19-18(25-26-20)7-4-10-22-19)8-9-17(14)21(23-13)27(2)16-5-3-6-16/h4,7-12,16H,3,5-6H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine?
1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine has a molecular weight of 358.45 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine is sourced from PubChem (CID 134191559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).