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

C21H24ClN7O3S — CID 137253778

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methylsulfonylethyl)-1H-indole-6-carboxamide
SMILESCC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCCS(C)(=O)=O)ccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C21H24ClN7O3S/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)24-7-8-33(4,31)32/h5-6,9-10,27H,7-8H2,1-4H3,(H,24,30)(H2,23,25,26)
InChIKeyOEIUEZPXZZKQGP-UHFFFAOYSA-N
MW489.99 g/mol
LogP2.74
Rot. Bonds5

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methylsulfonylethyl)-1H-indole-6-carboxamide (PubChem CID 137253778) has the molecular formula C21H24ClN7O3S and a molecular weight of 489.99 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methylsulfonylethyl)-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methylsulfonylethyl)-1H-indole-6-carboxamide
PubChem CID137253778
Molecular FormulaC21H24ClN7O3S
Molecular Weight489.99 g/mol
Exact Mass489.13
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methylsulfonylethyl)-1H-indole-6-carboxamide
SMILESCC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCCS(C)(=O)=O)ccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C21H24ClN7O3S/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)24-7-8-33(4,31)32/h5-6,9-10,27H,7-8H2,1-4H3,(H,24,30)(H2,23,25,26)
InChIKeyOEIUEZPXZZKQGP-UHFFFAOYSA-N
XLogP2.74
TPSA148.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.99
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-methylsulfonylethyl)-1H-indole-6-carboxamide?
The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methylsulfonylethyl)-1H-indole-6-carboxamide (CID 137253778) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methylsulfonylethyl)-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-methylsulfonylethyl)-1H-indole-6-carboxamide?
The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methylsulfonylethyl)-1H-indole-6-carboxamide is CC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCCS(C)(=O)=O)ccc3c2Cl)c2c(N)ncnc21.
What is the InChIKey of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methylsulfonylethyl)-1H-indole-6-carboxamide?
The InChIKey is OEIUEZPXZZKQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O3S/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)24-7-8-33(4,31)32/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-methylsulfonylethyl)-1H-indole-6-carboxamide?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-methylsulfonylethyl)-1H-indole-6-carboxamide has a molecular weight of 489.99 g/mol, XLogP of 2.74, 5 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-methylsulfonylethyl)-1H-indole-6-carboxamide is sourced from PubChem (CID 137253778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).