4-[[4-amino-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-2-one

C17H17ClN6O2 — CID 130431658

IUPAC4-[[4-amino-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-2-one
SMILESNc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCNC(=O)C1
InChIInChI=1S/C17H17ClN6O2/c18-11-2-1-3-12(7-11)26-17-14-15(19)21-9-22-16(14)24(23-17)8-10-4-5-20-13(25)6-10/h1-3,7,9-10H,4-6,8H2,(H,20,25)(H2,19,21,22)
InChIKeyFQZWNMKPWCGUSW-UHFFFAOYSA-N
MW372.82 g/mol
LogP2.38
Rot. Bonds4

About 4-[[4-amino-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-2-one

4-[[4-amino-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-2-one (PubChem CID 130431658) has the molecular formula C17H17ClN6O2 and a molecular weight of 372.82 g/mol. Its IUPAC name is 4-[[4-amino-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-2-one.

Molecular Properties

Compound Name4-[[4-amino-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-2-one
PubChem CID130431658
Molecular FormulaC17H17ClN6O2
Molecular Weight372.82 g/mol
Exact Mass372.11
IUPAC Name4-[[4-amino-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-2-one
SMILESNc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCNC(=O)C1
InChIInChI=1S/C17H17ClN6O2/c18-11-2-1-3-12(7-11)26-17-14-15(19)21-9-22-16(14)24(23-17)8-10-4-5-20-13(25)6-10/h1-3,7,9-10H,4-6,8H2,(H,20,25)(H2,19,21,22)
InChIKeyFQZWNMKPWCGUSW-UHFFFAOYSA-N
XLogP2.38
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-amino-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-2-one with MolForge

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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 4-[[4-amino-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-2-one?
The IUPAC name of 4-[[4-amino-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-2-one (CID 130431658) is 4-[[4-amino-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-2-one.
What is the SMILES notation for 4-[[4-amino-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-2-one?
The canonical SMILES for 4-[[4-amino-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-2-one is Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCNC(=O)C1.
What is the InChIKey of 4-[[4-amino-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-2-one?
The InChIKey is FQZWNMKPWCGUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O2/c18-11-2-1-3-12(7-11)26-17-14-15(19)21-9-22-16(14)24(23-17)8-10-4-5-20-13(25)6-10/h1-3,7,9-10H,4-6,8H2,(H,20,25)(H2,19,21,22).
What are the key properties of 4-[[4-amino-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-2-one?
4-[[4-amino-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-2-one has a molecular weight of 372.82 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-2-one is sourced from PubChem (CID 130431658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).