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

C21H24ClN7O — CID 138522636

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-propan-2-yl-1H-indole-6-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C21H24ClN7O/c1-10(2)26-20(30)11-6-7-12-13(8-11)27-17(15(12)22)16-14-18(23)24-9-25-19(14)29(28-16)21(3,4)5/h6-10,27H,1-5H3,(H,26,30)(H2,23,24,25)
InChIKeyAHVGUCBWHJIREZ-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.10
Rot. Bonds3

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-propan-2-yl-1H-indole-6-carboxamide (PubChem CID 138522636) has the molecular formula C21H24ClN7O and a molecular weight of 425.92 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-propan-2-yl-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-propan-2-yl-1H-indole-6-carboxamide
PubChem CID138522636
Molecular FormulaC21H24ClN7O
Molecular Weight425.92 g/mol
Exact Mass425.17
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-propan-2-yl-1H-indole-6-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C21H24ClN7O/c1-10(2)26-20(30)11-6-7-12-13(8-11)27-17(15(12)22)16-14-18(23)24-9-25-19(14)29(28-16)21(3,4)5/h6-10,27H,1-5H3,(H,26,30)(H2,23,24,25)
InChIKeyAHVGUCBWHJIREZ-UHFFFAOYSA-N
XLogP4.10
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.10
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-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-propan-2-yl-1H-indole-6-carboxamide?
The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-propan-2-yl-1H-indole-6-carboxamide (CID 138522636) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-propan-2-yl-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-propan-2-yl-1H-indole-6-carboxamide?
The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-propan-2-yl-1H-indole-6-carboxamide is CC(C)NC(=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-propan-2-yl-1H-indole-6-carboxamide?
The InChIKey is AHVGUCBWHJIREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O/c1-10(2)26-20(30)11-6-7-12-13(8-11)27-17(15(12)22)16-14-18(23)24-9-25-19(14)29(28-16)21(3,4)5/h6-10,27H,1-5H3,(H,26,30)(H2,23,24,25).
What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-propan-2-yl-1H-indole-6-carboxamide?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-propan-2-yl-1H-indole-6-carboxamide has a molecular weight of 425.92 g/mol, XLogP of 4.10, 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-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-propan-2-yl-1H-indole-6-carboxamide is sourced from PubChem (CID 138522636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).