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

C17H17ClF2N6O — CID 130431660

IUPAC3-(3-chlorophenoxy)-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCNCC1(F)F
InChIInChI=1S/C17H17ClF2N6O/c18-11-2-1-3-12(6-11)27-16-13-14(21)23-9-24-15(13)26(25-16)7-10-4-5-22-8-17(10,19)20/h1-3,6,9-10,22H,4-5,7-8H2,(H2,21,23,24)
InChIKeyUVGKWLOZFKGPMD-UHFFFAOYSA-N
MW394.81 g/mol
LogP3.10
Rot. Bonds4

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

3-(3-chlorophenoxy)-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 130431660) has the molecular formula C17H17ClF2N6O and a molecular weight of 394.81 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID130431660
Molecular FormulaC17H17ClF2N6O
Molecular Weight394.81 g/mol
Exact Mass394.11
IUPAC Name3-(3-chlorophenoxy)-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCNCC1(F)F
InChIInChI=1S/C17H17ClF2N6O/c18-11-2-1-3-12(6-11)27-16-13-14(21)23-9-24-15(13)26(25-16)7-10-4-5-22-8-17(10,19)20/h1-3,6,9-10,22H,4-5,7-8H2,(H2,21,23,24)
InChIKeyUVGKWLOZFKGPMD-UHFFFAOYSA-N
XLogP3.10
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(3-chlorophenoxy)-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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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-[4-(Methylamino)cyclohexyl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 156012832
5-chloro-6-[2,6-difluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 11156635
1-Tert-butyl-3-[3-(trifluoromethyl)phenoxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633704
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-(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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3-chlorophenoxy)-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 130431660) is 3-(3-chlorophenoxy)-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3-chlorophenoxy)-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3-chlorophenoxy)-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCNCC1(F)F.
What is the InChIKey of 3-(3-chlorophenoxy)-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is UVGKWLOZFKGPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N6O/c18-11-2-1-3-12(6-11)27-16-13-14(21)23-9-24-15(13)26(25-16)7-10-4-5-22-8-17(10,19)20/h1-3,6,9-10,22H,4-5,7-8H2,(H2,21,23,24).
What are the key properties of 3-(3-chlorophenoxy)-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-(3-chlorophenoxy)-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 394.81 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 130431660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).