tert-butyl N-[6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)quinolin-4-yl]carbamate

C22H25N7O2 — CID 24905231

IUPACtert-butyl N-[6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)quinolin-4-yl]carbamate
SMILESCC(C)n1nc(-c2ccc3nccc(NC(=O)OC(C)(C)C)c3c2)c2c(N)ncnc21
InChIInChI=1S/C22H25N7O2/c1-12(2)29-20-17(19(23)25-11-26-20)18(28-29)13-6-7-15-14(10-13)16(8-9-24-15)27-21(30)31-22(3,4)5/h6-12H,1-5H3,(H2,23,25,26)(H,24,27,30)
InChIKeyXEFOGCQNLWUZGB-UHFFFAOYSA-N
MW419.49 g/mol
LogP4.55
Rot. Bonds3

About tert-butyl N-[6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)quinolin-4-yl]carbamate

tert-butyl N-[6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)quinolin-4-yl]carbamate (PubChem CID 24905231) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is tert-butyl N-[6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)quinolin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)quinolin-4-yl]carbamate
PubChem CID24905231
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Nametert-butyl N-[6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)quinolin-4-yl]carbamate
SMILESCC(C)n1nc(-c2ccc3nccc(NC(=O)OC(C)(C)C)c3c2)c2c(N)ncnc21
InChIInChI=1S/C22H25N7O2/c1-12(2)29-20-17(19(23)25-11-26-20)18(28-29)13-6-7-15-14(10-13)16(8-9-24-15)27-21(30)31-22(3,4)5/h6-12H,1-5H3,(H2,23,25,26)(H,24,27,30)
InChIKeyXEFOGCQNLWUZGB-UHFFFAOYSA-N
XLogP4.55
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)quinolin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)quinolin-4-yl]carbamate (CID 24905231) is tert-butyl N-[6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)quinolin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)quinolin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)quinolin-4-yl]carbamate is CC(C)n1nc(-c2ccc3nccc(NC(=O)OC(C)(C)C)c3c2)c2c(N)ncnc21.
What is the InChIKey of tert-butyl N-[6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)quinolin-4-yl]carbamate?
The InChIKey is XEFOGCQNLWUZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-12(2)29-20-17(19(23)25-11-26-20)18(28-29)13-6-7-15-14(10-13)16(8-9-24-15)27-21(30)31-22(3,4)5/h6-12H,1-5H3,(H2,23,25,26)(H,24,27,30).
What are the key properties of tert-butyl N-[6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)quinolin-4-yl]carbamate?
tert-butyl N-[6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)quinolin-4-yl]carbamate has a molecular weight of 419.49 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)quinolin-4-yl]carbamate is sourced from PubChem (CID 24905231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).