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

C21H19ClN8OS — CID 138522476

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-yl)-1H-indole-6-carboxamide
SMILESCC(C)(C)n1nc(-c2[nH]c3cc(C(=O)Nc4nccs4)ccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C21H19ClN8OS/c1-21(2,3)30-18-13(17(23)25-9-26-18)15(29-30)16-14(22)11-5-4-10(8-12(11)27-16)19(31)28-20-24-6-7-32-20/h4-9,27H,1-3H3,(H2,23,25,26)(H,24,28,31)
InChIKeyXRTURSPLONMDMX-UHFFFAOYSA-N
MW466.96 g/mol
LogP4.67
Rot. Bonds3

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-yl)-1H-indole-6-carboxamide (PubChem CID 138522476) has the molecular formula C21H19ClN8OS and a molecular weight of 466.96 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-yl)-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-yl)-1H-indole-6-carboxamide
PubChem CID138522476
Molecular FormulaC21H19ClN8OS
Molecular Weight466.96 g/mol
Exact Mass466.11
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-yl)-1H-indole-6-carboxamide
SMILESCC(C)(C)n1nc(-c2[nH]c3cc(C(=O)Nc4nccs4)ccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C21H19ClN8OS/c1-21(2,3)30-18-13(17(23)25-9-26-18)15(29-30)16-14(22)11-5-4-10(8-12(11)27-16)19(31)28-20-24-6-7-32-20/h4-9,27H,1-3H3,(H2,23,25,26)(H,24,28,31)
InChIKeyXRTURSPLONMDMX-UHFFFAOYSA-N
XLogP4.67
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.96
LogP ≤ 54.67
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-(1,3-thiazol-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-(1,3-thiazol-2-yl)-1H-indole-6-carboxamide (CID 138522476) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-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-(1,3-thiazol-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-(1,3-thiazol-2-yl)-1H-indole-6-carboxamide is CC(C)(C)n1nc(-c2[nH]c3cc(C(=O)Nc4nccs4)ccc3c2Cl)c2c(N)ncnc21.
What is the InChIKey of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-yl)-1H-indole-6-carboxamide?
The InChIKey is XRTURSPLONMDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN8OS/c1-21(2,3)30-18-13(17(23)25-9-26-18)15(29-30)16-14(22)11-5-4-10(8-12(11)27-16)19(31)28-20-24-6-7-32-20/h4-9,27H,1-3H3,(H2,23,25,26)(H,24,28,31).
What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-yl)-1H-indole-6-carboxamide?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-yl)-1H-indole-6-carboxamide has a molecular weight of 466.96 g/mol, XLogP of 4.67, 3 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-(1,3-thiazol-2-yl)-1H-indole-6-carboxamide is sourced from PubChem (CID 138522476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).