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

C22H26ClN7O2 — CID 137253761

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-methoxypropyl)-1H-indole-6-carboxamide
SMILESCOCCCNC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C22H26ClN7O2/c1-22(2,3)30-20-15(19(24)26-11-27-20)17(29-30)18-16(23)13-7-6-12(10-14(13)28-18)21(31)25-8-5-9-32-4/h6-7,10-11,28H,5,8-9H2,1-4H3,(H,25,31)(H2,24,26,27)
InChIKeyAZMXUKCEOMXDOI-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.73
Rot. Bonds6

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-methoxypropyl)-1H-indole-6-carboxamide (PubChem CID 137253761) has the molecular formula C22H26ClN7O2 and a molecular weight of 455.95 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-methoxypropyl)-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-methoxypropyl)-1H-indole-6-carboxamide
PubChem CID137253761
Molecular FormulaC22H26ClN7O2
Molecular Weight455.95 g/mol
Exact Mass455.18
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-methoxypropyl)-1H-indole-6-carboxamide
SMILESCOCCCNC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C22H26ClN7O2/c1-22(2,3)30-20-15(19(24)26-11-27-20)17(29-30)18-16(23)13-7-6-12(10-14(13)28-18)21(31)25-8-5-9-32-4/h6-7,10-11,28H,5,8-9H2,1-4H3,(H,25,31)(H2,24,26,27)
InChIKeyAZMXUKCEOMXDOI-UHFFFAOYSA-N
XLogP3.73
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.73
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-(3-methoxypropyl)-1H-indole-6-carboxamide?
The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-methoxypropyl)-1H-indole-6-carboxamide (CID 137253761) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-methoxypropyl)-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-(3-methoxypropyl)-1H-indole-6-carboxamide?
The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-methoxypropyl)-1H-indole-6-carboxamide is COCCCNC(=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-(3-methoxypropyl)-1H-indole-6-carboxamide?
The InChIKey is AZMXUKCEOMXDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O2/c1-22(2,3)30-20-15(19(24)26-11-27-20)17(29-30)18-16(23)13-7-6-12(10-14(13)28-18)21(31)25-8-5-9-32-4/h6-7,10-11,28H,5,8-9H2,1-4H3,(H,25,31)(H2,24,26,27).
What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-methoxypropyl)-1H-indole-6-carboxamide?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-methoxypropyl)-1H-indole-6-carboxamide has a molecular weight of 455.95 g/mol, XLogP of 3.73, 6 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-(3-methoxypropyl)-1H-indole-6-carboxamide is sourced from PubChem (CID 137253761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).