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

C25H24ClN7O — CID 138522692

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-benzyl-3-chloro-1H-indole-6-carboxamide
SMILESCC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCc4ccccc4)ccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C25H24ClN7O/c1-25(2,3)33-23-18(22(27)29-13-30-23)20(32-33)21-19(26)16-10-9-15(11-17(16)31-21)24(34)28-12-14-7-5-4-6-8-14/h4-11,13,31H,12H2,1-3H3,(H,28,34)(H2,27,29,30)
InChIKeyZOMSWHALKKGZEE-UHFFFAOYSA-N
MW473.97 g/mol
LogP4.90
Rot. Bonds4

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-benzyl-3-chloro-1H-indole-6-carboxamide (PubChem CID 138522692) has the molecular formula C25H24ClN7O and a molecular weight of 473.97 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-benzyl-3-chloro-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-benzyl-3-chloro-1H-indole-6-carboxamide
PubChem CID138522692
Molecular FormulaC25H24ClN7O
Molecular Weight473.97 g/mol
Exact Mass473.17
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-benzyl-3-chloro-1H-indole-6-carboxamide
SMILESCC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCc4ccccc4)ccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C25H24ClN7O/c1-25(2,3)33-23-18(22(27)29-13-30-23)20(32-33)21-19(26)16-10-9-15(11-17(16)31-21)24(34)28-12-14-7-5-4-6-8-14/h4-11,13,31H,12H2,1-3H3,(H,28,34)(H2,27,29,30)
InChIKeyZOMSWHALKKGZEE-UHFFFAOYSA-N
XLogP4.90
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.97
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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)-N-benzyl-3-chloro-1H-indole-6-carboxamide?
The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-benzyl-3-chloro-1H-indole-6-carboxamide (CID 138522692) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-benzyl-3-chloro-1H-indole-6-carboxamide.
What is the SMILES notation for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-benzyl-3-chloro-1H-indole-6-carboxamide?
The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-benzyl-3-chloro-1H-indole-6-carboxamide is CC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCc4ccccc4)ccc3c2Cl)c2c(N)ncnc21.
What is the InChIKey of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-benzyl-3-chloro-1H-indole-6-carboxamide?
The InChIKey is ZOMSWHALKKGZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O/c1-25(2,3)33-23-18(22(27)29-13-30-23)20(32-33)21-19(26)16-10-9-15(11-17(16)31-21)24(34)28-12-14-7-5-4-6-8-14/h4-11,13,31H,12H2,1-3H3,(H,28,34)(H2,27,29,30).
What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-benzyl-3-chloro-1H-indole-6-carboxamide?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-benzyl-3-chloro-1H-indole-6-carboxamide has a molecular weight of 473.97 g/mol, XLogP of 4.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-benzyl-3-chloro-1H-indole-6-carboxamide is sourced from PubChem (CID 138522692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).