1-(azetidin-3-ylmethyl)-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine

C15H15ClN6O — CID 130431700

IUPAC1-(azetidin-3-ylmethyl)-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CNC1
InChIInChI=1S/C15H15ClN6O/c16-10-2-1-3-11(4-10)23-15-12-13(17)19-8-20-14(12)22(21-15)7-9-5-18-6-9/h1-4,8-9,18H,5-7H2,(H2,17,19,20)
InChIKeyJERUHDOQWVDHGI-UHFFFAOYSA-N
MW330.78 g/mol
LogP2.07
Rot. Bonds4

About 1-(azetidin-3-ylmethyl)-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine

1-(azetidin-3-ylmethyl)-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 130431700) has the molecular formula C15H15ClN6O and a molecular weight of 330.78 g/mol. Its IUPAC name is 1-(azetidin-3-ylmethyl)-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(azetidin-3-ylmethyl)-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID130431700
Molecular FormulaC15H15ClN6O
Molecular Weight330.78 g/mol
Exact Mass330.10
IUPAC Name1-(azetidin-3-ylmethyl)-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CNC1
InChIInChI=1S/C15H15ClN6O/c16-10-2-1-3-11(4-10)23-15-12-13(17)19-8-20-14(12)22(21-15)7-9-5-18-6-9/h1-4,8-9,18H,5-7H2,(H2,17,19,20)
InChIKeyJERUHDOQWVDHGI-UHFFFAOYSA-N
XLogP2.07
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-((3-Chlorophenoxy)methyl)-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 53472153
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
1-Tert-butyl-3-(3,5-difluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633728
4-[[4-Amino-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-2-one
CID 130431658
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

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-ylmethyl)-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(azetidin-3-ylmethyl)-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine (CID 130431700) is 1-(azetidin-3-ylmethyl)-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(azetidin-3-ylmethyl)-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(azetidin-3-ylmethyl)-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CNC1.
What is the InChIKey of 1-(azetidin-3-ylmethyl)-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JERUHDOQWVDHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6O/c16-10-2-1-3-11(4-10)23-15-12-13(17)19-8-20-14(12)22(21-15)7-9-5-18-6-9/h1-4,8-9,18H,5-7H2,(H2,17,19,20).
What are the key properties of 1-(azetidin-3-ylmethyl)-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(azetidin-3-ylmethyl)-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 330.78 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-ylmethyl)-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 130431700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).