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

C21H22ClN7O — CID 138522550

IUPAC2-(4-amino-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-methyl-1H-indole-6-carboxamide
SMILESCNC(=O)c1ccc2c(Cl)c(-c3nn(C4CCCCC4)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C21H22ClN7O/c1-24-21(30)11-7-8-13-14(9-11)27-18(16(13)22)17-15-19(23)25-10-26-20(15)29(28-17)12-5-3-2-4-6-12/h7-10,12,27H,2-6H2,1H3,(H,24,30)(H2,23,25,26)
InChIKeyJATHVEVHCNBUNG-UHFFFAOYSA-N
MW423.91 g/mol
LogP4.07
Rot. Bonds3

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

2-(4-amino-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-methyl-1H-indole-6-carboxamide (PubChem CID 138522550) has the molecular formula C21H22ClN7O and a molecular weight of 423.91 g/mol. Its IUPAC name is 2-(4-amino-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-methyl-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-(4-amino-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-methyl-1H-indole-6-carboxamide
PubChem CID138522550
Molecular FormulaC21H22ClN7O
Molecular Weight423.91 g/mol
Exact Mass423.16
IUPAC Name2-(4-amino-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-methyl-1H-indole-6-carboxamide
SMILESCNC(=O)c1ccc2c(Cl)c(-c3nn(C4CCCCC4)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C21H22ClN7O/c1-24-21(30)11-7-8-13-14(9-11)27-18(16(13)22)17-15-19(23)25-10-26-20(15)29(28-17)12-5-3-2-4-6-12/h7-10,12,27H,2-6H2,1H3,(H,24,30)(H2,23,25,26)
InChIKeyJATHVEVHCNBUNG-UHFFFAOYSA-N
XLogP4.07
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.91
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-methyl-1H-indole-6-carboxamide?
The IUPAC name of 2-(4-amino-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-methyl-1H-indole-6-carboxamide (CID 138522550) is 2-(4-amino-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-methyl-1H-indole-6-carboxamide.
What is the SMILES notation for 2-(4-amino-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-methyl-1H-indole-6-carboxamide?
The canonical SMILES for 2-(4-amino-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-methyl-1H-indole-6-carboxamide is CNC(=O)c1ccc2c(Cl)c(-c3nn(C4CCCCC4)c4ncnc(N)c34)[nH]c2c1.
What is the InChIKey of 2-(4-amino-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-methyl-1H-indole-6-carboxamide?
The InChIKey is JATHVEVHCNBUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O/c1-24-21(30)11-7-8-13-14(9-11)27-18(16(13)22)17-15-19(23)25-10-26-20(15)29(28-17)12-5-3-2-4-6-12/h7-10,12,27H,2-6H2,1H3,(H,24,30)(H2,23,25,26).
What are the key properties of 2-(4-amino-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-methyl-1H-indole-6-carboxamide?
2-(4-amino-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-methyl-1H-indole-6-carboxamide has a molecular weight of 423.91 g/mol, XLogP of 4.07, 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-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-methyl-1H-indole-6-carboxamide is sourced from PubChem (CID 138522550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).