US10954241, Example 79

C22H21ClN8OS — CID 138522548

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-indole-6-carboxamide
SMILESCC(C)(C)N1C2=NC=NC(=C2C(=N1)C3=C(C4=C(N3)C=C(C=C4)C(=O)NCC5=NC=CS5)Cl)N
InChIInChI=1S/C22H21ClN8OS/c1-22(2,3)31-20-15(19(24)27-10-28-20)17(30-31)18-16(23)12-5-4-11(8-13(12)29-18)21(32)26-9-14-25-6-7-33-14/h4-8,10,29H,9H2,1-3H3,(H,26,32)(H2,24,27,28)
InChIKeyGEHPEJUJQWWSCS-UHFFFAOYSA-N
MW481.00 g/mol
LogP3.00
Rot. Bonds5

About US10954241, Example 79

US10954241, Example 79 (PubChem CID 138522548) has the molecular formula C22H21ClN8OS and a molecular weight of 481.00 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-ylmethyl)-1H-indole-6-carboxamide.

Molecular Properties

Compound NameUS10954241, Example 79
PubChem CID138522548
Molecular FormulaC22H21ClN8OS
Molecular Weight481.00 g/mol
Exact Mass480.12
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-indole-6-carboxamide
SMILESCC(C)(C)N1C2=NC=NC(=C2C(=N1)C3=C(C4=C(N3)C=C(C=C4)C(=O)NCC5=NC=CS5)Cl)N
InChIInChI=1S/C22H21ClN8OS/c1-22(2,3)31-20-15(19(24)27-10-28-20)17(30-31)18-16(23)12-5-4-11(8-13(12)29-18)21(32)26-9-14-25-6-7-33-14/h4-8,10,29H,9H2,1-3H3,(H,26,32)(H2,24,27,28)
InChIKeyGEHPEJUJQWWSCS-UHFFFAOYSA-N
XLogP3.00
TPSA156.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity725

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-(1-methylindol-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 155551158
7-[chloro(difluoro)methyl]-N-[2-(1H-indol-3-yl)ethyl]-5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1045799
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Frequently Asked Questions

What is the IUPAC name of US10954241, Example 79?
The IUPAC name of US10954241, Example 79 (CID 138522548) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-indole-6-carboxamide.
What is the SMILES notation for US10954241, Example 79?
The canonical SMILES for US10954241, Example 79 is CC(C)(C)N1C2=NC=NC(=C2C(=N1)C3=C(C4=C(N3)C=C(C=C4)C(=O)NCC5=NC=CS5)Cl)N.
What is the InChIKey of US10954241, Example 79?
The InChIKey is GEHPEJUJQWWSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN8OS/c1-22(2,3)31-20-15(19(24)27-10-28-20)17(30-31)18-16(23)12-5-4-11(8-13(12)29-18)21(32)26-9-14-25-6-7-33-14/h4-8,10,29H,9H2,1-3H3,(H,26,32)(H2,24,27,28).
What are the key properties of US10954241, Example 79?
US10954241, Example 79 has a molecular weight of 481.00 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for US10954241, Example 79 is sourced from PubChem (CID 138522548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).