tert-butyl 5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate

C21H24N6O2 — CID 24905185

IUPACtert-butyl 5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate
SMILESCC(C)n1nc(-c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)c2c(N)ncnc21
InChIInChI=1S/C21H24N6O2/c1-12(2)27-19-16(18(22)23-11-24-19)17(25-27)14-6-7-15-13(10-14)8-9-26(15)20(28)29-21(3,4)5/h6-12H,1-5H3,(H2,22,23,24)
InChIKeyPFRDPPRTLFHGLR-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.39
Rot. Bonds2

About tert-butyl 5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate

tert-butyl 5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate (PubChem CID 24905185) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is tert-butyl 5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate
PubChem CID24905185
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Nametert-butyl 5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate
SMILESCC(C)n1nc(-c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)c2c(N)ncnc21
InChIInChI=1S/C21H24N6O2/c1-12(2)27-19-16(18(22)23-11-24-19)17(25-27)14-6-7-15-13(10-14)8-9-26(15)20(28)29-21(3,4)5/h6-12H,1-5H3,(H2,22,23,24)
InChIKeyPFRDPPRTLFHGLR-UHFFFAOYSA-N
XLogP4.39
TPSA100.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate (CID 24905185) is tert-butyl 5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate is CC(C)n1nc(-c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)c2c(N)ncnc21.
What is the InChIKey of tert-butyl 5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate?
The InChIKey is PFRDPPRTLFHGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-12(2)27-19-16(18(22)23-11-24-19)17(25-27)14-6-7-15-13(10-14)8-9-26(15)20(28)29-21(3,4)5/h6-12H,1-5H3,(H2,22,23,24).
What are the key properties of tert-butyl 5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate?
tert-butyl 5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)indole-1-carboxylate is sourced from PubChem (CID 24905185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).