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

C24H31ClN8O2 — CID 137253765

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]ethyl]-1H-indole-6-carboxamide
SMILESCN(C)CCOCCNC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C24H31ClN8O2/c1-24(2,3)33-22-17(21(26)28-13-29-22)19(31-33)20-18(25)15-7-6-14(12-16(15)30-20)23(34)27-8-10-35-11-9-32(4)5/h6-7,12-13,30H,8-11H2,1-5H3,(H,27,34)(H2,26,28,29)
InChIKeyZUWBNSACERMTQQ-UHFFFAOYSA-N
MW499.02 g/mol
LogP3.27
Rot. Bonds8

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]ethyl]-1H-indole-6-carboxamide (PubChem CID 137253765) has the molecular formula C24H31ClN8O2 and a molecular weight of 499.02 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]ethyl]-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]ethyl]-1H-indole-6-carboxamide
PubChem CID137253765
Molecular FormulaC24H31ClN8O2
Molecular Weight499.02 g/mol
Exact Mass498.23
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]ethyl]-1H-indole-6-carboxamide
SMILESCN(C)CCOCCNC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C24H31ClN8O2/c1-24(2,3)33-22-17(21(26)28-13-29-22)19(31-33)20-18(25)15-7-6-14(12-16(15)30-20)23(34)27-8-10-35-11-9-32(4)5/h6-7,12-13,30H,8-11H2,1-5H3,(H,27,34)(H2,26,28,29)
InChIKeyZUWBNSACERMTQQ-UHFFFAOYSA-N
XLogP3.27
TPSA126.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]ethyl]-1H-indole-6-carboxamide with MolForge

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

Launch Full Analysis

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-[2-(dimethylamino)ethoxy]ethyl]-1H-indole-6-carboxamide?
The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]ethyl]-1H-indole-6-carboxamide (CID 137253765) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]ethyl]-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-[2-(dimethylamino)ethoxy]ethyl]-1H-indole-6-carboxamide?
The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]ethyl]-1H-indole-6-carboxamide is CN(C)CCOCCNC(=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-[2-(dimethylamino)ethoxy]ethyl]-1H-indole-6-carboxamide?
The InChIKey is ZUWBNSACERMTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN8O2/c1-24(2,3)33-22-17(21(26)28-13-29-22)19(31-33)20-18(25)15-7-6-14(12-16(15)30-20)23(34)27-8-10-35-11-9-32(4)5/h6-7,12-13,30H,8-11H2,1-5H3,(H,27,34)(H2,26,28,29).
What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]ethyl]-1H-indole-6-carboxamide?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]ethyl]-1H-indole-6-carboxamide has a molecular weight of 499.02 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-[2-(dimethylamino)ethoxy]ethyl]-1H-indole-6-carboxamide is sourced from PubChem (CID 137253765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).