3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-3-ol

C21H21N7O2 — CID 122443099

IUPAC3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-3-ol
SMILESNc1ncnc2c1c(-c1ccc3nc(OC4CC4)ccc3c1)nn2CC1(O)CNC1
InChIInChI=1S/C21H21N7O2/c22-19-17-18(27-28(20(17)25-11-24-19)10-21(29)8-23-9-21)13-1-5-15-12(7-13)2-6-16(26-15)30-14-3-4-14/h1-2,5-7,11,14,23,29H,3-4,8-10H2,(H2,22,24,25)
InChIKeyVDIQTKVTDGMMFT-UHFFFAOYSA-N
MW403.45 g/mol
LogP1.50
Rot. Bonds5

About 3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-3-ol

3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-3-ol (PubChem CID 122443099) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-3-ol
PubChem CID122443099
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-3-ol
SMILESNc1ncnc2c1c(-c1ccc3nc(OC4CC4)ccc3c1)nn2CC1(O)CNC1
InChIInChI=1S/C21H21N7O2/c22-19-17-18(27-28(20(17)25-11-24-19)10-21(29)8-23-9-21)13-1-5-15-12(7-13)2-6-16(26-15)30-14-3-4-14/h1-2,5-7,11,14,23,29H,3-4,8-10H2,(H2,22,24,25)
InChIKeyVDIQTKVTDGMMFT-UHFFFAOYSA-N
XLogP1.50
TPSA124.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-3-ol?
The IUPAC name of 3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-3-ol (CID 122443099) is 3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-3-ol?
The canonical SMILES for 3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-3-ol is Nc1ncnc2c1c(-c1ccc3nc(OC4CC4)ccc3c1)nn2CC1(O)CNC1.
What is the InChIKey of 3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-3-ol?
The InChIKey is VDIQTKVTDGMMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c22-19-17-18(27-28(20(17)25-11-24-19)10-21(29)8-23-9-21)13-1-5-15-12(7-13)2-6-16(26-15)30-14-3-4-14/h1-2,5-7,11,14,23,29H,3-4,8-10H2,(H2,22,24,25).
What are the key properties of 3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-3-ol?
3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-3-ol has a molecular weight of 403.45 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 122443099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).