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

C22H27ClN8O — CID 137253872

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide
SMILESCN(C)CCNC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C22H27ClN8O/c1-22(2,3)31-20-15(19(24)26-11-27-20)17(29-31)18-16(23)13-7-6-12(10-14(13)28-18)21(32)25-8-9-30(4)5/h6-7,10-11,28H,8-9H2,1-5H3,(H,25,32)(H2,24,26,27)
InChIKeyWOYIZUHDFKAJCV-UHFFFAOYSA-N
MW454.97 g/mol
LogP3.26
Rot. Bonds5

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide (PubChem CID 137253872) has the molecular formula C22H27ClN8O and a molecular weight of 454.97 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide
PubChem CID137253872
Molecular FormulaC22H27ClN8O
Molecular Weight454.97 g/mol
Exact Mass454.20
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide
SMILESCN(C)CCNC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C22H27ClN8O/c1-22(2,3)31-20-15(19(24)26-11-27-20)17(29-31)18-16(23)13-7-6-12(10-14(13)28-18)21(32)25-8-9-30(4)5/h6-7,10-11,28H,8-9H2,1-5H3,(H,25,32)(H2,24,26,27)
InChIKeyWOYIZUHDFKAJCV-UHFFFAOYSA-N
XLogP3.26
TPSA117.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.97
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide?
The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide (CID 137253872) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide?
The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide is CN(C)CCNC(=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-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide?
The InChIKey is WOYIZUHDFKAJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN8O/c1-22(2,3)31-20-15(19(24)26-11-27-20)17(29-31)18-16(23)13-7-6-12(10-14(13)28-18)21(32)25-8-9-30(4)5/h6-7,10-11,28H,8-9H2,1-5H3,(H,25,32)(H2,24,26,27).
What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide has a molecular weight of 454.97 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-[2-(dimethylamino)ethyl]-1H-indole-6-carboxamide is sourced from PubChem (CID 137253872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).