1-N-(oxan-3-ylmethyl)-6-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinoline-1,6-diamine

C21H22N6O — CID 163957200

IUPAC1-N-(oxan-3-ylmethyl)-6-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinoline-1,6-diamine
SMILESc1cnc2n[nH]c(Nc3ccc4c(NCC5CCCOC5)nccc4c3)c2c1
InChIInChI=1S/C21H22N6O/c1-4-18-20(22-8-1)26-27-21(18)25-16-5-6-17-15(11-16)7-9-23-19(17)24-12-14-3-2-10-28-13-14/h1,4-9,11,14H,2-3,10,12-13H2,(H,23,24)(H2,22,25,26,27)
InChIKeySEKHEEAOEPBMLQ-UHFFFAOYSA-N
MW374.45 g/mol
LogP4.09
Rot. Bonds5

About 1-N-(oxan-3-ylmethyl)-6-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinoline-1,6-diamine

1-N-(oxan-3-ylmethyl)-6-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinoline-1,6-diamine (PubChem CID 163957200) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 1-N-(oxan-3-ylmethyl)-6-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinoline-1,6-diamine.

Molecular Properties

Compound Name1-N-(oxan-3-ylmethyl)-6-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinoline-1,6-diamine
PubChem CID163957200
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name1-N-(oxan-3-ylmethyl)-6-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinoline-1,6-diamine
SMILESc1cnc2n[nH]c(Nc3ccc4c(NCC5CCCOC5)nccc4c3)c2c1
InChIInChI=1S/C21H22N6O/c1-4-18-20(22-8-1)26-27-21(18)25-16-5-6-17-15(11-16)7-9-23-19(17)24-12-14-3-2-10-28-13-14/h1,4-9,11,14H,2-3,10,12-13H2,(H,23,24)(H2,22,25,26,27)
InChIKeySEKHEEAOEPBMLQ-UHFFFAOYSA-N
XLogP4.09
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-N-(oxan-3-ylmethyl)-6-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinoline-1,6-diamine with MolForge

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Related Compounds

N-methyl-N-(oxolan-3-yl)-6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinoline-1-carboxamide
CID 134294225
1-(oxan-3-ylmethylamino)isoquinolin-7-ol
CID 106537797
1-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine
CID 134191505
3-chloro-N-(oxan-3-ylmethyl)pyridin-2-amine
CID 61020967
3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134190053
1-N-(cyclopentylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine
CID 158219698
2-(3-fluoro-3-methylcyclobutyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]ethanone
CID 157057915
N-[[(3R)-oxan-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 94180483
3-(oxan-3-ylmethylamino)-1H-pyrazin-2-one
CID 115657139
3-N-(oxan-3-ylmethyl)quinoxaline-2,3-diamine
CID 102983881
3,5,6-trichloro-N-(oxan-3-ylmethyl)pyridin-2-amine
CID 102750873
2,2-dimethyl-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]propanamide
CID 140837893

Frequently Asked Questions

What is the IUPAC name of 1-N-(oxan-3-ylmethyl)-6-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinoline-1,6-diamine?
The IUPAC name of 1-N-(oxan-3-ylmethyl)-6-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinoline-1,6-diamine (CID 163957200) is 1-N-(oxan-3-ylmethyl)-6-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinoline-1,6-diamine.
What is the SMILES notation for 1-N-(oxan-3-ylmethyl)-6-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinoline-1,6-diamine?
The canonical SMILES for 1-N-(oxan-3-ylmethyl)-6-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinoline-1,6-diamine is c1cnc2n[nH]c(Nc3ccc4c(NCC5CCCOC5)nccc4c3)c2c1.
What is the InChIKey of 1-N-(oxan-3-ylmethyl)-6-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinoline-1,6-diamine?
The InChIKey is SEKHEEAOEPBMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-4-18-20(22-8-1)26-27-21(18)25-16-5-6-17-15(11-16)7-9-23-19(17)24-12-14-3-2-10-28-13-14/h1,4-9,11,14H,2-3,10,12-13H2,(H,23,24)(H2,22,25,26,27).
What are the key properties of 1-N-(oxan-3-ylmethyl)-6-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinoline-1,6-diamine?
1-N-(oxan-3-ylmethyl)-6-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinoline-1,6-diamine has a molecular weight of 374.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(oxan-3-ylmethyl)-6-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinoline-1,6-diamine is sourced from PubChem (CID 163957200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).