methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate

C20H22N6O2 — CID 137253896

IUPACmethyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C20H22N6O2/c1-10-12-7-6-11(19(27)28-5)8-13(12)24-15(10)16-14-17(21)22-9-23-18(14)26(25-16)20(2,3)4/h6-9,24H,1-5H3,(H2,21,22,23)
InChIKeyOSWOZPOSUMZWSC-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.41
Rot. Bonds2

About methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate

methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate (PubChem CID 137253896) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate
PubChem CID137253896
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Namemethyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C20H22N6O2/c1-10-12-7-6-11(19(27)28-5)8-13(12)24-15(10)16-14-17(21)22-9-23-18(14)26(25-16)20(2,3)4/h6-9,24H,1-5H3,(H2,21,22,23)
InChIKeyOSWOZPOSUMZWSC-UHFFFAOYSA-N
XLogP3.41
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxamide
CID 137253779
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-ethyl-3-methyl-1H-indole-6-carboxamide
CID 137253774
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-hydroxyethyl)-1H-indole-6-carboxamide
CID 138522624
methyl 2-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate
CID 138522710
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(oxan-4-yl)-1H-indole-6-carboxamide
CID 138522584
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-phenylethyl)-1H-indole-6-carboxamide
CID 138522582
methyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride
CID 138522632
methyl 2-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate
CID 137253804
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dichloro-N-methyl-1H-indole-6-carboxamide
CID 138522531
1-tert-butyl-3-[3-chloro-6-(methoxymethyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 137254472
1-tert-butyl-3-[6-[(dimethylamino)methyl]-3-methyl-1H-indol-2-yl]-N-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 137249602
4-amino-9H-pyrimido[4,5-b]indole-7-carboxylic acid
CID 175364145

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate (CID 137253896) is methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1.
What is the InChIKey of methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate?
The InChIKey is OSWOZPOSUMZWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-10-12-7-6-11(19(27)28-5)8-13(12)24-15(10)16-14-17(21)22-9-23-18(14)26(25-16)20(2,3)4/h6-9,24H,1-5H3,(H2,21,22,23).
What are the key properties of methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate?
methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate has a molecular weight of 378.44 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate is sourced from PubChem (CID 137253896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).