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

C21H24ClN7O2 — CID 137253871

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methoxyethyl)-1H-indole-6-carboxamide
SMILESCOCCNC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C21H24ClN7O2/c1-21(2,3)29-19-14(18(23)25-10-26-19)16(28-29)17-15(22)12-6-5-11(9-13(12)27-17)20(30)24-7-8-31-4/h5-6,9-10,27H,7-8H2,1-4H3,(H,24,30)(H2,23,25,26)
InChIKeyGODGGIVMFNQVDU-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.34
Rot. Bonds5

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methoxyethyl)-1H-indole-6-carboxamide (PubChem CID 137253871) has the molecular formula C21H24ClN7O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methoxyethyl)-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methoxyethyl)-1H-indole-6-carboxamide
PubChem CID137253871
Molecular FormulaC21H24ClN7O2
Molecular Weight441.92 g/mol
Exact Mass441.17
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methoxyethyl)-1H-indole-6-carboxamide
SMILESCOCCNC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C21H24ClN7O2/c1-21(2,3)29-19-14(18(23)25-10-26-19)16(28-29)17-15(22)12-6-5-11(9-13(12)27-17)20(30)24-7-8-31-4/h5-6,9-10,27H,7-8H2,1-4H3,(H,24,30)(H2,23,25,26)
InChIKeyGODGGIVMFNQVDU-UHFFFAOYSA-N
XLogP3.34
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methoxyethyl)-1H-indole-6-carboxamide?
The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methoxyethyl)-1H-indole-6-carboxamide (CID 137253871) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methoxyethyl)-1H-indole-6-carboxamide.
What is the SMILES notation for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methoxyethyl)-1H-indole-6-carboxamide?
The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methoxyethyl)-1H-indole-6-carboxamide is COCCNC(=O)c1ccc2c(Cl)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)-3-chloro-N-(2-methoxyethyl)-1H-indole-6-carboxamide?
The InChIKey is GODGGIVMFNQVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O2/c1-21(2,3)29-19-14(18(23)25-10-26-19)16(28-29)17-15(22)12-6-5-11(9-13(12)27-17)20(30)24-7-8-31-4/h5-6,9-10,27H,7-8H2,1-4H3,(H,24,30)(H2,23,25,26).
What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methoxyethyl)-1H-indole-6-carboxamide?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methoxyethyl)-1H-indole-6-carboxamide has a molecular weight of 441.92 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methoxyethyl)-1H-indole-6-carboxamide is sourced from PubChem (CID 137253871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).