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

C23H28ClN7O3 — CID 137253759

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(2-methoxyethoxy)ethyl]-1H-indole-6-carboxamide
SMILESCOCCOCCNC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C23H28ClN7O3/c1-23(2,3)31-21-16(20(25)27-12-28-21)18(30-31)19-17(24)14-6-5-13(11-15(14)29-19)22(32)26-7-8-34-10-9-33-4/h5-6,11-12,29H,7-10H2,1-4H3,(H,26,32)(H2,25,27,28)
InChIKeyKSCPVLNFZOVQNN-UHFFFAOYSA-N
MW485.98 g/mol
LogP3.36
Rot. Bonds8

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(2-methoxyethoxy)ethyl]-1H-indole-6-carboxamide (PubChem CID 137253759) has the molecular formula C23H28ClN7O3 and a molecular weight of 485.98 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(2-methoxyethoxy)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-methoxyethoxy)ethyl]-1H-indole-6-carboxamide
PubChem CID137253759
Molecular FormulaC23H28ClN7O3
Molecular Weight485.98 g/mol
Exact Mass485.19
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(2-methoxyethoxy)ethyl]-1H-indole-6-carboxamide
SMILESCOCCOCCNC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C23H28ClN7O3/c1-23(2,3)31-21-16(20(25)27-12-28-21)18(30-31)19-17(24)14-6-5-13(11-15(14)29-19)22(32)26-7-8-34-10-9-33-4/h5-6,11-12,29H,7-10H2,1-4H3,(H,26,32)(H2,25,27,28)
InChIKeyKSCPVLNFZOVQNN-UHFFFAOYSA-N
XLogP3.36
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(2-methoxyethoxy)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-methoxyethoxy)ethyl]-1H-indole-6-carboxamide (CID 137253759) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(2-methoxyethoxy)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-methoxyethoxy)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-methoxyethoxy)ethyl]-1H-indole-6-carboxamide is COCCOCCNC(=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-methoxyethoxy)ethyl]-1H-indole-6-carboxamide?
The InChIKey is KSCPVLNFZOVQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O3/c1-23(2,3)31-21-16(20(25)27-12-28-21)18(30-31)19-17(24)14-6-5-13(11-15(14)29-19)22(32)26-7-8-34-10-9-33-4/h5-6,11-12,29H,7-10H2,1-4H3,(H,26,32)(H2,25,27,28).
What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(2-methoxyethoxy)ethyl]-1H-indole-6-carboxamide?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(2-methoxyethoxy)ethyl]-1H-indole-6-carboxamide has a molecular weight of 485.98 g/mol, XLogP of 3.36, 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-methoxyethoxy)ethyl]-1H-indole-6-carboxamide is sourced from PubChem (CID 137253759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).