3-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol

C22H18N6OS — CID 66675607

IUPAC3-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol
SMILESNc1ncnc2c1c(-c1ccc3ccc(-c4cccs4)nc3c1)nn2C1CC(O)C1
InChIInChI=1S/C22H18N6OS/c23-21-19-20(27-28(14-9-15(29)10-14)22(19)25-11-24-21)13-4-3-12-5-6-16(26-17(12)8-13)18-2-1-7-30-18/h1-8,11,14-15,29H,9-10H2,(H2,23,24,25)
InChIKeyXUGNYGWJCFXBJS-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.05
Rot. Bonds3

About 3-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol

3-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol (PubChem CID 66675607) has the molecular formula C22H18N6OS and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol
PubChem CID66675607
Molecular FormulaC22H18N6OS
Molecular Weight414.49 g/mol
Exact Mass414.13
IUPAC Name3-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol
SMILESNc1ncnc2c1c(-c1ccc3ccc(-c4cccs4)nc3c1)nn2C1CC(O)C1
InChIInChI=1S/C22H18N6OS/c23-21-19-20(27-28(14-9-15(29)10-14)22(19)25-11-24-21)13-4-3-12-5-6-16(26-17(12)8-13)18-2-1-7-30-18/h1-8,11,14-15,29H,9-10H2,(H2,23,24,25)
InChIKeyXUGNYGWJCFXBJS-UHFFFAOYSA-N
XLogP4.05
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol?
The IUPAC name of 3-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol (CID 66675607) is 3-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol is Nc1ncnc2c1c(-c1ccc3ccc(-c4cccs4)nc3c1)nn2C1CC(O)C1.
What is the InChIKey of 3-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol?
The InChIKey is XUGNYGWJCFXBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6OS/c23-21-19-20(27-28(14-9-15(29)10-14)22(19)25-11-24-21)13-4-3-12-5-6-16(26-17(12)8-13)18-2-1-7-30-18/h1-8,11,14-15,29H,9-10H2,(H2,23,24,25).
What are the key properties of 3-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol?
3-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol has a molecular weight of 414.49 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol is sourced from PubChem (CID 66675607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).