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

C21H25N7O — CID 137253774

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-ethyl-3-methyl-1H-indole-6-carboxamide
SMILESCCNC(=O)c1ccc2c(C)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C21H25N7O/c1-6-23-20(29)12-7-8-13-11(2)16(26-14(13)9-12)17-15-18(22)24-10-25-19(15)28(27-17)21(3,4)5/h7-10,26H,6H2,1-5H3,(H,23,29)(H2,22,24,25)
InChIKeyUAYNCKQSNGIRAH-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.37
Rot. Bonds3

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-ethyl-3-methyl-1H-indole-6-carboxamide (PubChem CID 137253774) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-ethyl-3-methyl-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-ethyl-3-methyl-1H-indole-6-carboxamide
PubChem CID137253774
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-ethyl-3-methyl-1H-indole-6-carboxamide
SMILESCCNC(=O)c1ccc2c(C)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C21H25N7O/c1-6-23-20(29)12-7-8-13-11(2)16(26-14(13)9-12)17-15-18(22)24-10-25-19(15)28(27-17)21(3,4)5/h7-10,26H,6H2,1-5H3,(H,23,29)(H2,22,24,25)
InChIKeyUAYNCKQSNGIRAH-UHFFFAOYSA-N
XLogP3.37
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate
CID 137253896
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-hydroxyethyl)-1H-indole-6-carboxamide
CID 138522624
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-phenylethyl)-1H-indole-6-carboxamide
CID 138522582
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)-3,4-dichloro-N-methyl-1H-indole-6-carboxamide
CID 138522531
1-tert-butyl-3-[6-[(dimethylamino)methyl]-3-methyl-1H-indol-2-yl]-N-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 137249602
1-tert-butyl-3-[3-chloro-6-(methoxymethyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 137254472
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-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
CID 135357641
6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(cyclopropylmethyl)-1H-indole-2-carboxamide
CID 142452632
methyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride
CID 138522632

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-ethyl-3-methyl-1H-indole-6-carboxamide?
The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-ethyl-3-methyl-1H-indole-6-carboxamide (CID 137253774) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-ethyl-3-methyl-1H-indole-6-carboxamide.
What is the SMILES notation for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-ethyl-3-methyl-1H-indole-6-carboxamide?
The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-ethyl-3-methyl-1H-indole-6-carboxamide is CCNC(=O)c1ccc2c(C)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1.
What is the InChIKey of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-ethyl-3-methyl-1H-indole-6-carboxamide?
The InChIKey is UAYNCKQSNGIRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c1-6-23-20(29)12-7-8-13-11(2)16(26-14(13)9-12)17-15-18(22)24-10-25-19(15)28(27-17)21(3,4)5/h7-10,26H,6H2,1-5H3,(H,23,29)(H2,22,24,25).
What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-ethyl-3-methyl-1H-indole-6-carboxamide?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-ethyl-3-methyl-1H-indole-6-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-ethyl-3-methyl-1H-indole-6-carboxamide is sourced from PubChem (CID 137253774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).