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

C26H35N7O3 — CID 165171973

IUPACtert-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
SMILESCOc1cc2c(cc1Nc1ncc3cnn(C[C@H]4CCCN4C(=O)OC(C)(C)C)c3n1)CN(C)CC2
InChIInChI=1S/C26H35N7O3/c1-26(2,3)36-25(34)32-9-6-7-20(32)16-33-23-19(14-28-33)13-27-24(30-23)29-21-11-18-15-31(4)10-8-17(18)12-22(21)35-5/h11-14,20H,6-10,15-16H2,1-5H3,(H,27,29,30)/t20-/m1/s1
InChIKeyJWJDUYWXSLHLEX-HXUWFJFHSA-N
MW493.61 g/mol
LogP3.97
Rot. Bonds5

About 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

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 (PubChem CID 165171973) has the molecular formula C26H35N7O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID165171973
Molecular FormulaC26H35N7O3
Molecular Weight493.61 g/mol
Exact Mass493.28
IUPAC Nametert-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
SMILESCOc1cc2c(cc1Nc1ncc3cnn(C[C@H]4CCCN4C(=O)OC(C)(C)C)c3n1)CN(C)CC2
InChIInChI=1S/C26H35N7O3/c1-26(2,3)36-25(34)32-9-6-7-20(32)16-33-23-19(14-28-33)13-27-24(30-23)29-21-11-18-15-31(4)10-8-17(18)12-22(21)35-5/h11-14,20H,6-10,15-16H2,1-5H3,(H,27,29,30)/t20-/m1/s1
InChIKeyJWJDUYWXSLHLEX-HXUWFJFHSA-N
XLogP3.97
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
1-[(2S)-2-[[6-[[6-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 165171930
1-[2-[[6-[(6-methoxy-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 174213558
1-[(2S)-2-[[6-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 165172003
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
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
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-2-methyl-N-[1-(pyrrolidin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 174213611
1-[2-[[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 174213574
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1Nc1ncc3cnn(C[C@H]4CCCN4C(=O)OC(C)(C)C)c3n1)CN(C)CC2.
What is the InChIKey of 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?
The InChIKey is JWJDUYWXSLHLEX-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H35N7O3/c1-26(2,3)36-25(34)32-9-6-7-20(32)16-33-23-19(14-28-33)13-27-24(30-23)29-21-11-18-15-31(4)10-8-17(18)12-22(21)35-5/h11-14,20H,6-10,15-16H2,1-5H3,(H,27,29,30)/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 493.61 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165171973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).