N-[(2S)-1-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]methanesulfonamide

C20H27N7O3S — CID 165171902

IUPACN-[(2S)-1-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]methanesulfonamide
SMILESCOc1cc2c(cc1Nc1ncc3cnn(C[C@H](C)NS(C)(=O)=O)c3n1)CN(C)CC2
InChIInChI=1S/C20H27N7O3S/c1-13(25-31(4,28)29)11-27-19-16(10-22-27)9-21-20(24-19)23-17-7-15-12-26(2)6-5-14(15)8-18(17)30-3/h7-10,13,25H,5-6,11-12H2,1-4H3,(H,21,23,24)/t13-/m0/s1
InChIKeyKCPPZFJLKHOYTO-ZDUSSCGKSA-N
MW445.55 g/mol
LogP1.50
Rot. Bonds7

About N-[(2S)-1-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]methanesulfonamide

N-[(2S)-1-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]methanesulfonamide (PubChem CID 165171902) has the molecular formula C20H27N7O3S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[(2S)-1-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]methanesulfonamide
PubChem CID165171902
Molecular FormulaC20H27N7O3S
Molecular Weight445.55 g/mol
Exact Mass445.19
IUPAC NameN-[(2S)-1-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]methanesulfonamide
SMILESCOc1cc2c(cc1Nc1ncc3cnn(C[C@H](C)NS(C)(=O)=O)c3n1)CN(C)CC2
InChIInChI=1S/C20H27N7O3S/c1-13(25-31(4,28)29)11-27-19-16(10-22-27)9-21-20(24-19)23-17-7-15-12-26(2)6-5-14(15)8-18(17)30-3/h7-10,13,25H,5-6,11-12H2,1-4H3,(H,21,23,24)/t13-/m0/s1
InChIKeyKCPPZFJLKHOYTO-ZDUSSCGKSA-N
XLogP1.50
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-1-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]methanesulfonamide with MolForge

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Related Compounds

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
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
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
1-[2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone
CID 174213599
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
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
tert-butyl (2R)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 165171973
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
1-(3-azabicyclo[3.1.0]hexan-3-yl)ethanone;6-methoxy-2-methyl-N-(1-methylpyrazolo[3,4-d]pyrimidin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine
CID 165130160
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
6-methoxy-2-methyl-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine
CID 165171835

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]methanesulfonamide?
The IUPAC name of N-[(2S)-1-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]methanesulfonamide (CID 165171902) is N-[(2S)-1-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S)-1-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]methanesulfonamide?
The canonical SMILES for N-[(2S)-1-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]methanesulfonamide is COc1cc2c(cc1Nc1ncc3cnn(C[C@H](C)NS(C)(=O)=O)c3n1)CN(C)CC2.
What is the InChIKey of N-[(2S)-1-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]methanesulfonamide?
The InChIKey is KCPPZFJLKHOYTO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H27N7O3S/c1-13(25-31(4,28)29)11-27-19-16(10-22-27)9-21-20(24-19)23-17-7-15-12-26(2)6-5-14(15)8-18(17)30-3/h7-10,13,25H,5-6,11-12H2,1-4H3,(H,21,23,24)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]methanesulfonamide?
N-[(2S)-1-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]methanesulfonamide has a molecular weight of 445.55 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]methanesulfonamide is sourced from PubChem (CID 165171902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).