3-(2-cyclopropyloxyquinolin-6-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C22H22N6O2 — CID 122442410

IUPAC3-(2-cyclopropyloxyquinolin-6-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC1(Cn2nc(-c3ccc4nc(OC5CC5)ccc4c3)c3c(N)ncnc32)COC1
InChIInChI=1S/C22H22N6O2/c1-22(10-29-11-22)9-28-21-18(20(23)24-12-25-21)19(27-28)14-2-6-16-13(8-14)3-7-17(26-16)30-15-4-5-15/h2-3,6-8,12,15H,4-5,9-11H2,1H3,(H2,23,24,25)
InChIKeyKFKFVECNWPOOGT-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.20
Rot. Bonds5

About 3-(2-cyclopropyloxyquinolin-6-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-(2-cyclopropyloxyquinolin-6-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 122442410) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-(2-cyclopropyloxyquinolin-6-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(2-cyclopropyloxyquinolin-6-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID122442410
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name3-(2-cyclopropyloxyquinolin-6-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC1(Cn2nc(-c3ccc4nc(OC5CC5)ccc4c3)c3c(N)ncnc32)COC1
InChIInChI=1S/C22H22N6O2/c1-22(10-29-11-22)9-28-21-18(20(23)24-12-25-21)19(27-28)14-2-6-16-13(8-14)3-7-17(26-16)30-15-4-5-15/h2-3,6-8,12,15H,4-5,9-11H2,1H3,(H2,23,24,25)
InChIKeyKFKFVECNWPOOGT-UHFFFAOYSA-N
XLogP3.20
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropyloxyquinolin-6-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(2-cyclopropyloxyquinolin-6-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 122442410) is 3-(2-cyclopropyloxyquinolin-6-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(2-cyclopropyloxyquinolin-6-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(2-cyclopropyloxyquinolin-6-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC1(Cn2nc(-c3ccc4nc(OC5CC5)ccc4c3)c3c(N)ncnc32)COC1.
What is the InChIKey of 3-(2-cyclopropyloxyquinolin-6-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KFKFVECNWPOOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-22(10-29-11-22)9-28-21-18(20(23)24-12-25-21)19(27-28)14-2-6-16-13(8-14)3-7-17(26-16)30-15-4-5-15/h2-3,6-8,12,15H,4-5,9-11H2,1H3,(H2,23,24,25).
What are the key properties of 3-(2-cyclopropyloxyquinolin-6-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-(2-cyclopropyloxyquinolin-6-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 402.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropyloxyquinolin-6-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 122442410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).