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

C19H19ClN6O2 — CID 137249607

IUPACmethyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C19H19ClN6O2/c1-19(2,3)26-17-12(16(21)22-8-23-17)14(25-26)15-13(20)10-6-5-9(18(27)28-4)7-11(10)24-15/h5-8,24H,1-4H3,(H2,21,22,23)
InChIKeyVBZJHJKSGBYUJL-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.75
Rot. Bonds2

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

methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate (PubChem CID 137249607) has the molecular formula C19H19ClN6O2 and a molecular weight of 398.85 g/mol. Its IUPAC name is methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate
PubChem CID137249607
Molecular FormulaC19H19ClN6O2
Molecular Weight398.85 g/mol
Exact Mass398.13
IUPAC Namemethyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C19H19ClN6O2/c1-19(2,3)26-17-12(16(21)22-8-23-17)14(25-26)15-13(20)10-6-5-9(18(27)28-4)7-11(10)24-15/h5-8,24H,1-4H3,(H2,21,22,23)
InChIKeyVBZJHJKSGBYUJL-UHFFFAOYSA-N
XLogP3.75
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate (CID 137249607) is methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate is COC(=O)c1ccc2c(Cl)c(-c3nn(C(C)(C)C)c4ncnc(N)c34)[nH]c2c1.
What is the InChIKey of methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate?
The InChIKey is VBZJHJKSGBYUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O2/c1-19(2,3)26-17-12(16(21)22-8-23-17)14(25-26)15-13(20)10-6-5-9(18(27)28-4)7-11(10)24-15/h5-8,24H,1-4H3,(H2,21,22,23).
What are the key properties of methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate?
methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate has a molecular weight of 398.85 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate is sourced from PubChem (CID 137249607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).