6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-5-yl)-1H-indole-2-carboxamide

C21H20N8OS — CID 135357643

IUPAC6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-5-yl)-1H-indole-2-carboxamide
SMILESCC(C)(C)n1nc(-c2ccc3cc(C(=O)Nc4cncs4)[nH]c3c2)c2c(N)ncnc21
InChIInChI=1S/C21H20N8OS/c1-21(2,3)29-19-16(18(22)24-9-25-19)17(28-29)12-5-4-11-6-14(26-13(11)7-12)20(30)27-15-8-23-10-31-15/h4-10,26H,1-3H3,(H,27,30)(H2,22,24,25)
InChIKeyPOFMWROKIUVWJV-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.02
Rot. Bonds3

About 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-5-yl)-1H-indole-2-carboxamide

6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-5-yl)-1H-indole-2-carboxamide (PubChem CID 135357643) has the molecular formula C21H20N8OS and a molecular weight of 432.51 g/mol. Its IUPAC name is 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-5-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-5-yl)-1H-indole-2-carboxamide
PubChem CID135357643
Molecular FormulaC21H20N8OS
Molecular Weight432.51 g/mol
Exact Mass432.15
IUPAC Name6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-5-yl)-1H-indole-2-carboxamide
SMILESCC(C)(C)n1nc(-c2ccc3cc(C(=O)Nc4cncs4)[nH]c3c2)c2c(N)ncnc21
InChIInChI=1S/C21H20N8OS/c1-21(2,3)29-19-16(18(22)24-9-25-19)17(28-29)12-5-4-11-6-14(26-13(11)7-12)20(30)27-15-8-23-10-31-15/h4-10,26H,1-3H3,(H,27,30)(H2,22,24,25)
InChIKeyPOFMWROKIUVWJV-UHFFFAOYSA-N
XLogP4.02
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-5-yl)-1H-indole-2-carboxamide?
The IUPAC name of 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-5-yl)-1H-indole-2-carboxamide (CID 135357643) is 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-5-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-5-yl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-5-yl)-1H-indole-2-carboxamide is CC(C)(C)n1nc(-c2ccc3cc(C(=O)Nc4cncs4)[nH]c3c2)c2c(N)ncnc21.
What is the InChIKey of 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-5-yl)-1H-indole-2-carboxamide?
The InChIKey is POFMWROKIUVWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8OS/c1-21(2,3)29-19-16(18(22)24-9-25-19)17(28-29)12-5-4-11-6-14(26-13(11)7-12)20(30)27-15-8-23-10-31-15/h4-10,26H,1-3H3,(H,27,30)(H2,22,24,25).
What are the key properties of 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-5-yl)-1H-indole-2-carboxamide?
6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-5-yl)-1H-indole-2-carboxamide has a molecular weight of 432.51 g/mol, XLogP of 4.02, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-5-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 135357643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).