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

C20H20N6O — CID 134516751

IUPAC1-N-(3-methoxycyclobutyl)-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine
SMILESCOC1CC(Nc2nccc3cc(Nc4n[nH]c5cccnc45)ccc23)C1
InChIInChI=1S/C20H20N6O/c1-27-15-10-14(11-15)24-19-16-5-4-13(9-12(16)6-8-22-19)23-20-18-17(25-26-20)3-2-7-21-18/h2-9,14-15H,10-11H2,1H3,(H,22,24)(H2,23,25,26)
InChIKeyOOPFHPGYQLAYHO-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.84
Rot. Bonds5

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

1-N-(3-methoxycyclobutyl)-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine (PubChem CID 134516751) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-N-(3-methoxycyclobutyl)-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine.

Molecular Properties

Compound Name1-N-(3-methoxycyclobutyl)-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine
PubChem CID134516751
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name1-N-(3-methoxycyclobutyl)-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine
SMILESCOC1CC(Nc2nccc3cc(Nc4n[nH]c5cccnc45)ccc23)C1
InChIInChI=1S/C20H20N6O/c1-27-15-10-14(11-15)24-19-16-5-4-13(9-12(16)6-8-22-19)23-20-18-17(25-26-20)3-2-7-21-18/h2-9,14-15H,10-11H2,1H3,(H,22,24)(H2,23,25,26)
InChIKeyOOPFHPGYQLAYHO-UHFFFAOYSA-N
XLogP3.84
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-methoxycyclobutyl)-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine?
The IUPAC name of 1-N-(3-methoxycyclobutyl)-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine (CID 134516751) is 1-N-(3-methoxycyclobutyl)-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine.
What is the SMILES notation for 1-N-(3-methoxycyclobutyl)-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine?
The canonical SMILES for 1-N-(3-methoxycyclobutyl)-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine is COC1CC(Nc2nccc3cc(Nc4n[nH]c5cccnc45)ccc23)C1.
What is the InChIKey of 1-N-(3-methoxycyclobutyl)-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine?
The InChIKey is OOPFHPGYQLAYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c1-27-15-10-14(11-15)24-19-16-5-4-13(9-12(16)6-8-22-19)23-20-18-17(25-26-20)3-2-7-21-18/h2-9,14-15H,10-11H2,1H3,(H,22,24)(H2,23,25,26).
What are the key properties of 1-N-(3-methoxycyclobutyl)-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine?
1-N-(3-methoxycyclobutyl)-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine has a molecular weight of 360.42 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-methoxycyclobutyl)-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine is sourced from PubChem (CID 134516751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).