[(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

C23H30N6O2 — CID 165171946

IUPAC[(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
SMILESCOc1cc2c(cc1Nc1ncc3cnn([C@@H]4CCC[C@H](CO)C4)c3n1)CN(C)CC2
InChIInChI=1S/C23H30N6O2/c1-28-7-6-16-10-21(31-2)20(9-17(16)13-28)26-23-24-11-18-12-25-29(22(18)27-23)19-5-3-4-15(8-19)14-30/h9-12,15,19,30H,3-8,13-14H2,1-2H3,(H,24,26,27)/t15-,19+/m0/s1
InChIKeyBYFLKYRZOOMWQK-HNAYVOBHSA-N
MW422.53 g/mol
LogP3.29
Rot. Bonds5

About [(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

[(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 (PubChem CID 165171946) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID165171946
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name[(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
SMILESCOc1cc2c(cc1Nc1ncc3cnn([C@@H]4CCC[C@H](CO)C4)c3n1)CN(C)CC2
InChIInChI=1S/C23H30N6O2/c1-28-7-6-16-10-21(31-2)20(9-17(16)13-28)26-23-24-11-18-12-25-29(22(18)27-23)19-5-3-4-15(8-19)14-30/h9-12,15,19,30H,3-8,13-14H2,1-2H3,(H,24,26,27)/t15-,19+/m0/s1
InChIKeyBYFLKYRZOOMWQK-HNAYVOBHSA-N
XLogP3.29
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

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
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
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
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
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
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
[4-[6-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methanol
CID 165171965
cis-methyl (1R,2R)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopentane-1-carboxylate
CID 165171818
methyl 2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopentane-1-carboxylate
CID 174213532
6-methoxy-2-methyl-N-[1-(pyrrolidin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 174213611
6-methoxy-2-methyl-N-[1-(oxan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 174213537
trans-(1R,2S)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 165171735

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc2c(cc1Nc1ncc3cnn([C@@H]4CCC[C@H](CO)C4)c3n1)CN(C)CC2.
What is the InChIKey of [(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?
The InChIKey is BYFLKYRZOOMWQK-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-28-7-6-16-10-21(31-2)20(9-17(16)13-28)26-23-24-11-18-12-25-29(22(18)27-23)19-5-3-4-15(8-19)14-30/h9-12,15,19,30H,3-8,13-14H2,1-2H3,(H,24,26,27)/t15-,19+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 422.53 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 165171946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).