[4-[6-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanol

C22H28N6O2 — CID 165171965

IUPAC[4-[6-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanol
SMILESCOc1cc2c(cc1Nc1ncc3cnn(C4CCC(CO)CC4)c3n1)CNCC2
InChIInChI=1S/C22H28N6O2/c1-30-20-9-15-6-7-23-10-16(15)8-19(20)26-22-24-11-17-12-25-28(21(17)27-22)18-4-2-14(13-29)3-5-18/h8-9,11-12,14,18,23,29H,2-7,10,13H2,1H3,(H,24,26,27)
InChIKeyKJNIWCJEVSBADJ-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.95
Rot. Bonds5

About [4-[6-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanol

[4-[6-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanol (PubChem CID 165171965) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is [4-[6-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[6-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanol
PubChem CID165171965
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name[4-[6-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanol
SMILESCOc1cc2c(cc1Nc1ncc3cnn(C4CCC(CO)CC4)c3n1)CNCC2
InChIInChI=1S/C22H28N6O2/c1-30-20-9-15-6-7-23-10-16(15)8-19(20)26-22-24-11-17-12-25-28(21(17)27-22)18-4-2-14(13-29)3-5-18/h8-9,11-12,14,18,23,29H,2-7,10,13H2,1H3,(H,24,26,27)
InChIKeyKJNIWCJEVSBADJ-UHFFFAOYSA-N
XLogP2.95
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(1S,3R)-3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanol
CID 165171946
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
6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 165130190
cyclohexanol;6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 165130189
tert-butyl 6-methoxy-7-[[1-[4-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 165171602
3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 174213565
3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentane-1-carboxamide
CID 172762546
3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclopentane-1-carboxamide
CID 172826654
N-(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine;2,2,2-trifluoroacetic acid
CID 174213536
trans-(1R,3R)-3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
CID 165171648
4-N-[2-(dimethylamino)phenyl]-2-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-5-methylpyrimidine-2,4-diamine
CID 142365952
N-(1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 165171658

Frequently Asked Questions

What is the IUPAC name of [4-[6-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanol?
The IUPAC name of [4-[6-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanol (CID 165171965) is [4-[6-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanol.
What is the SMILES notation for [4-[6-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanol?
The canonical SMILES for [4-[6-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanol is COc1cc2c(cc1Nc1ncc3cnn(C4CCC(CO)CC4)c3n1)CNCC2.
What is the InChIKey of [4-[6-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanol?
The InChIKey is KJNIWCJEVSBADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-30-20-9-15-6-7-23-10-16(15)8-19(20)26-22-24-11-17-12-25-28(21(17)27-22)18-4-2-14(13-29)3-5-18/h8-9,11-12,14,18,23,29H,2-7,10,13H2,1H3,(H,24,26,27).
What are the key properties of [4-[6-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanol?
[4-[6-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanol has a molecular weight of 408.51 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanol is sourced from PubChem (CID 165171965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).