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

C18H21ClN6O — CID 130431659

IUPAC3-(3-chlorophenoxy)-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCC(Cn2nc(Oc3cccc(Cl)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C18H21ClN6O/c1-24-7-5-12(6-8-24)10-25-17-15(16(20)21-11-22-17)18(23-25)26-14-4-2-3-13(19)9-14/h2-4,9,11-12H,5-8,10H2,1H3,(H2,20,21,22)
InChIKeyOWAHNIJXSIARTN-UHFFFAOYSA-N
MW372.86 g/mol
LogP3.20
Rot. Bonds4

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

3-(3-chlorophenoxy)-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 130431659) has the molecular formula C18H21ClN6O and a molecular weight of 372.86 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID130431659
Molecular FormulaC18H21ClN6O
Molecular Weight372.86 g/mol
Exact Mass372.15
IUPAC Name3-(3-chlorophenoxy)-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCC(Cn2nc(Oc3cccc(Cl)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C18H21ClN6O/c1-24-7-5-12(6-8-24)10-25-17-15(16(20)21-11-22-17)18(23-25)26-14-4-2-3-13(19)9-14/h2-4,9,11-12H,5-8,10H2,1H3,(H2,20,21,22)
InChIKeyOWAHNIJXSIARTN-UHFFFAOYSA-N
XLogP3.20
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 53.20
H-Bond Donors ≤ 51
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-(m-tolyloxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633616
4-[[4-Amino-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-2-one
CID 130431658
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3-chlorophenoxy)-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 130431659) is 3-(3-chlorophenoxy)-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3-chlorophenoxy)-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3-chlorophenoxy)-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is CN1CCC(Cn2nc(Oc3cccc(Cl)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 3-(3-chlorophenoxy)-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is OWAHNIJXSIARTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O/c1-24-7-5-12(6-8-24)10-25-17-15(16(20)21-11-22-17)18(23-25)26-14-4-2-3-13(19)9-14/h2-4,9,11-12H,5-8,10H2,1H3,(H2,20,21,22).
What are the key properties of 3-(3-chlorophenoxy)-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-(3-chlorophenoxy)-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 372.86 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 130431659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).