cyclohexanol;6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine

C21H28N6O2 — CID 165130189

IUPACcyclohexanol;6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine
SMILESCOc1cc2c(cc1Nc1ncc3cn[nH]c3n1)CNCC2.OC1CCCCC1
InChIInChI=1S/C15H16N6O.C6H12O/c1-22-13-5-9-2-3-16-6-10(9)4-12(13)19-15-17-7-11-8-18-21-14(11)20-15;7-6-4-2-1-3-5-6/h4-5,7-8,16H,2-3,6H2,1H3,(H2,17,18,19,20,21);6-7H,1-5H2
InChIKeyPKELLCMMAGNCFF-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.06
Rot. Bonds3

About cyclohexanol;6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine

cyclohexanol;6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine (PubChem CID 165130189) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is cyclohexanol;6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine.

Molecular Properties

Compound Namecyclohexanol;6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine
PubChem CID165130189
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Namecyclohexanol;6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine
SMILESCOc1cc2c(cc1Nc1ncc3cn[nH]c3n1)CNCC2.OC1CCCCC1
InChIInChI=1S/C15H16N6O.C6H12O/c1-22-13-5-9-2-3-16-6-10(9)4-12(13)19-15-17-7-11-8-18-21-14(11)20-15;7-6-4-2-1-3-5-6/h4-5,7-8,16H,2-3,6H2,1H3,(H2,17,18,19,20,21);6-7H,1-5H2
InChIKeyPKELLCMMAGNCFF-UHFFFAOYSA-N
XLogP3.06
TPSA107.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 165130190
6-methoxy-2-methyl-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine
CID 165171835
[4-[6-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanol
CID 165171965
1-[2-[[6-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 174213637
4-N-[2-(dimethylamino)phenyl]-2-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-5-methylpyrimidine-2,4-diamine
CID 142365952
N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(5-methyl-3-pyridinyl)quinazolin-2-amine
CID 163290793
7-(4-chloro-3-pyridinyl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
CID 163290894
7-(2-fluoro-6-methylphenyl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
CID 163290939
7-[3-(aminomethyl)phenyl]-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
CID 163290776
4-(2,6-difluoro-4-methylanilino)-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 170544421
2-[3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]phenyl]acetonitrile
CID 163290968
4-[[5-chloro-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphorylbenzenesulfonyl fluoride;dihydrochloride
CID 175843866

Frequently Asked Questions

What is the IUPAC name of cyclohexanol;6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine?
The IUPAC name of cyclohexanol;6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine (CID 165130189) is cyclohexanol;6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine.
What is the SMILES notation for cyclohexanol;6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine?
The canonical SMILES for cyclohexanol;6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine is COc1cc2c(cc1Nc1ncc3cn[nH]c3n1)CNCC2.OC1CCCCC1.
What is the InChIKey of cyclohexanol;6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine?
The InChIKey is PKELLCMMAGNCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O.C6H12O/c1-22-13-5-9-2-3-16-6-10(9)4-12(13)19-15-17-7-11-8-18-21-14(11)20-15;7-6-4-2-1-3-5-6/h4-5,7-8,16H,2-3,6H2,1H3,(H2,17,18,19,20,21);6-7H,1-5H2.
What are the key properties of cyclohexanol;6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine?
cyclohexanol;6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine has a molecular weight of 396.50 g/mol, XLogP of 3.06, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanol;6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine is sourced from PubChem (CID 165130189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).