tert-butyl 3-[2-(acetylcarbamoyl)-1H-indol-6-yl]-4-aminopyrazolo[3,4-d]pyrimidine-1-carboxylate

C21H21N7O4 — CID 146617137

IUPACtert-butyl 3-[2-(acetylcarbamoyl)-1H-indol-6-yl]-4-aminopyrazolo[3,4-d]pyrimidine-1-carboxylate
SMILESCC(=O)NC(=O)c1cc2ccc(-c3nn(C(=O)OC(C)(C)C)c4ncnc(N)c34)cc2[nH]1
InChIInChI=1S/C21H21N7O4/c1-10(29)25-19(30)14-7-11-5-6-12(8-13(11)26-14)16-15-17(22)23-9-24-18(15)28(27-16)20(31)32-21(2,3)4/h5-9,26H,1-4H3,(H2,22,23,24)(H,25,29,30)
InChIKeyJNSSBCGGXXIGPV-UHFFFAOYSA-N
MW435.44 g/mol
LogP2.62
Rot. Bonds2

About tert-butyl 3-[2-(acetylcarbamoyl)-1H-indol-6-yl]-4-aminopyrazolo[3,4-d]pyrimidine-1-carboxylate

tert-butyl 3-[2-(acetylcarbamoyl)-1H-indol-6-yl]-4-aminopyrazolo[3,4-d]pyrimidine-1-carboxylate (PubChem CID 146617137) has the molecular formula C21H21N7O4 and a molecular weight of 435.44 g/mol. Its IUPAC name is tert-butyl 3-[2-(acetylcarbamoyl)-1H-indol-6-yl]-4-aminopyrazolo[3,4-d]pyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(acetylcarbamoyl)-1H-indol-6-yl]-4-aminopyrazolo[3,4-d]pyrimidine-1-carboxylate
PubChem CID146617137
Molecular FormulaC21H21N7O4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Nametert-butyl 3-[2-(acetylcarbamoyl)-1H-indol-6-yl]-4-aminopyrazolo[3,4-d]pyrimidine-1-carboxylate
SMILESCC(=O)NC(=O)c1cc2ccc(-c3nn(C(=O)OC(C)(C)C)c4ncnc(N)c34)cc2[nH]1
InChIInChI=1S/C21H21N7O4/c1-10(29)25-19(30)14-7-11-5-6-12(8-13(11)26-14)16-15-17(22)23-9-24-18(15)28(27-16)20(31)32-21(2,3)4/h5-9,26H,1-4H3,(H2,22,23,24)(H,25,29,30)
InChIKeyJNSSBCGGXXIGPV-UHFFFAOYSA-N
XLogP2.62
TPSA157.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[2-(acetylcarbamoyl)-1H-indol-6-yl]-4-aminopyrazolo[3,4-d]pyrimidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(cyclopropylmethyl)-1H-indole-2-carboxamide
CID 142452632
6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
CID 135357641
6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-butyl-1H-indole-2-carboxamide
CID 135358131
6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2-fluoropropyl)-1H-indole-2-carboxamide
CID 167657437
6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3,4-thiadiazol-2-yl)-1H-indole-2-carboxamide
CID 135358125
[6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(1,3,4-thiadiazol-2-ylamino)methanol
CID 170024143
[6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(2-fluoroethylamino)methanol
CID 170024085
[6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(benzylamino)methanol
CID 170024094
6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(cyclopropylmethoxy)-1H-indole-2-carboxamide;6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2-methoxyethoxy)-1H-indole-2-carboxamide;6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-1H-indole-2-carboxamide;6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-2-yl)-1H-indole-2-carboxamide
CID 167665897
1-tert-butyl-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 152742610
tert-butyl 3-[4-amino-3-(4-amino-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate
CID 165404158
3-(1H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 58269174

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(acetylcarbamoyl)-1H-indol-6-yl]-4-aminopyrazolo[3,4-d]pyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(acetylcarbamoyl)-1H-indol-6-yl]-4-aminopyrazolo[3,4-d]pyrimidine-1-carboxylate (CID 146617137) is tert-butyl 3-[2-(acetylcarbamoyl)-1H-indol-6-yl]-4-aminopyrazolo[3,4-d]pyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(acetylcarbamoyl)-1H-indol-6-yl]-4-aminopyrazolo[3,4-d]pyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(acetylcarbamoyl)-1H-indol-6-yl]-4-aminopyrazolo[3,4-d]pyrimidine-1-carboxylate is CC(=O)NC(=O)c1cc2ccc(-c3nn(C(=O)OC(C)(C)C)c4ncnc(N)c34)cc2[nH]1.
What is the InChIKey of tert-butyl 3-[2-(acetylcarbamoyl)-1H-indol-6-yl]-4-aminopyrazolo[3,4-d]pyrimidine-1-carboxylate?
The InChIKey is JNSSBCGGXXIGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O4/c1-10(29)25-19(30)14-7-11-5-6-12(8-13(11)26-14)16-15-17(22)23-9-24-18(15)28(27-16)20(31)32-21(2,3)4/h5-9,26H,1-4H3,(H2,22,23,24)(H,25,29,30).
What are the key properties of tert-butyl 3-[2-(acetylcarbamoyl)-1H-indol-6-yl]-4-aminopyrazolo[3,4-d]pyrimidine-1-carboxylate?
tert-butyl 3-[2-(acetylcarbamoyl)-1H-indol-6-yl]-4-aminopyrazolo[3,4-d]pyrimidine-1-carboxylate has a molecular weight of 435.44 g/mol, XLogP of 2.62, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(acetylcarbamoyl)-1H-indol-6-yl]-4-aminopyrazolo[3,4-d]pyrimidine-1-carboxylate is sourced from PubChem (CID 146617137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).