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

C18H17ClN6O2 — CID 138522468

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylic acid
SMILESCC(C)(C)n1nc(-c2[nH]c3cc(C(=O)O)ccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C18H17ClN6O2/c1-18(2,3)25-16-11(15(20)21-7-22-16)13(24-25)14-12(19)9-5-4-8(17(26)27)6-10(9)23-14/h4-7,23H,1-3H3,(H,26,27)(H2,20,21,22)
InChIKeyJENIHZJYWBWMAT-UHFFFAOYSA-N
MW384.83 g/mol
LogP3.66
Rot. Bonds2

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylic acid (PubChem CID 138522468) has the molecular formula C18H17ClN6O2 and a molecular weight of 384.83 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylic acid
PubChem CID138522468
Molecular FormulaC18H17ClN6O2
Molecular Weight384.83 g/mol
Exact Mass384.11
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylic acid
SMILESCC(C)(C)n1nc(-c2[nH]c3cc(C(=O)O)ccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C18H17ClN6O2/c1-18(2,3)25-16-11(15(20)21-7-22-16)13(24-25)14-12(19)9-5-4-8(17(26)27)6-10(9)23-14/h4-7,23H,1-3H3,(H,26,27)(H2,20,21,22)
InChIKeyJENIHZJYWBWMAT-UHFFFAOYSA-N
XLogP3.66
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.83
LogP ≤ 53.66
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)-3-chloro-1H-indole-6-carboxylic acid?
The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylic acid (CID 138522468) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylic acid.
What is the SMILES notation for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylic acid?
The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylic acid is CC(C)(C)n1nc(-c2[nH]c3cc(C(=O)O)ccc3c2Cl)c2c(N)ncnc21.
What is the InChIKey of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylic acid?
The InChIKey is JENIHZJYWBWMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O2/c1-18(2,3)25-16-11(15(20)21-7-22-16)13(24-25)14-12(19)9-5-4-8(17(26)27)6-10(9)23-14/h4-7,23H,1-3H3,(H,26,27)(H2,20,21,22).
What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylic acid?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylic acid has a molecular weight of 384.83 g/mol, XLogP of 3.66, 2 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)-3-chloro-1H-indole-6-carboxylic acid is sourced from PubChem (CID 138522468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).