3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C17H18ClN5O2 — CID 53472153

IUPAC3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1
InChIInChI=1S/C17H18ClN5O2/c18-11-2-1-3-13(8-11)25-9-14-15-16(19)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21)
InChIKeyAUMDBEHGJRZSOO-UHFFFAOYSA-N
MW359.82 g/mol
LogP2.99
Rot. Bonds4

About 3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53472153) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is 3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID53472153
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC Name3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1
InChIInChI=1S/C17H18ClN5O2/c18-11-2-1-3-13(8-11)25-9-14-15-16(19)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21)
InChIKeyAUMDBEHGJRZSOO-UHFFFAOYSA-N
XLogP2.99
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-Tert-Butyl-3-(3-Chlorophenoxy)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 59633812
3-(3-Chlorophenoxy)-1-[(Piperidin-4-Yl)methyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 129012139
3-(3-Chlorophenoxy)-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431659
3-(3-Chlorophenoxy)-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431660
3-(3-Chlorophenoxy)-1-(pyridin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431670
3-(3-Chlorophenoxy)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431673
3-(3-Chlorophenoxy)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431677
3-(3-Chloro-4-fluorophenoxy)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431683
3-(3-Chlorophenoxy)-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431688
3-(3-Chlorophenoxy)-1-(piperidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431694
1-(Azetidin-3-ylmethyl)-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431700
US11518761, Example 157
CID 137509433

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 53472153) is 3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1.
What is the InChIKey of 3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is AUMDBEHGJRZSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c18-11-2-1-3-13(8-11)25-9-14-15-16(19)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21).
What are the key properties of 3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 359.82 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53472153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).