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

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)n1nc(-c2[nH]c3cc(C(=O)NCc4nccs4)ccc3c2Cl)c2c(N)ncnc21
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
MW480.99 g/mol
LogP4.35
Rot. Bonds4

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-indole-6-carboxamide (PubChem CID 138522548) has the molecular formula C22H21ClN8OS and a molecular weight of 480.99 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 Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-indole-6-carboxamide
PubChem CID138522548
Molecular FormulaC22H21ClN8OS
Molecular Weight480.99 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)n1nc(-c2[nH]c3cc(C(=O)NCc4nccs4)ccc3c2Cl)c2c(N)ncnc21
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
XLogP4.35
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.99
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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
US10272074, Example 267
CID 122458529
US10954241, Example 100
CID 137253888
US10954241, Example 99
CID 138522578
US10954241, Example 77
CID 138522668
US10100058, Example 338
CID 134539578
US10272074, Example 266
CID 122458171
US10954241, Example 44
CID 132010224
US11104690, Example 179
CID 134522102
US11352361, Example 24
CID 135357643
US11352361, Example 37
CID 135358154

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-ylmethyl)-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-ylmethyl)-1H-indole-6-carboxamide (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 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-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-ylmethyl)-1H-indole-6-carboxamide is CC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCc4nccs4)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-ylmethyl)-1H-indole-6-carboxamide?
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 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-indole-6-carboxamide?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-indole-6-carboxamide has a molecular weight of 480.99 g/mol, XLogP of 4.35, 4 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-ylmethyl)-1H-indole-6-carboxamide is sourced from PubChem (CID 138522548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).