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

C17H17ClF2N6S — CID 130431689

IUPAC3-(3-chlorophenyl)sulfanyl-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Sc1cccc(Cl)c1)nn2CC1CCNCC1(F)F
InChIInChI=1S/C17H17ClF2N6S/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)
InChIKeyOFECTAYXVVLATA-UHFFFAOYSA-N
MW410.88 g/mol
LogP3.46
Rot. Bonds4

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

3-(3-chlorophenyl)sulfanyl-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 130431689) has the molecular formula C17H17ClF2N6S and a molecular weight of 410.88 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfanyl-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfanyl-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID130431689
Molecular FormulaC17H17ClF2N6S
Molecular Weight410.88 g/mol
Exact Mass410.09
IUPAC Name3-(3-chlorophenyl)sulfanyl-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Sc1cccc(Cl)c1)nn2CC1CCNCC1(F)F
InChIInChI=1S/C17H17ClF2N6S/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)
InChIKeyOFECTAYXVVLATA-UHFFFAOYSA-N
XLogP3.46
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-Tert-Butyl-3-[(3-Chlorophenyl)sulfanyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 129316172
3-(3-Chlorophenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431665
5-(3-Chlorophenyl)sulfanyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 130431691
3-(3-Methylphenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130434411
2-(1-(8-((2,3-Dichlorophenyl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)piperidin-4-yl)ethan-1-amine
CID 139427448
1-Ethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 59633722
(3-Chlorophenyl) 4-amino-6-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carboximidothioate
CID 130434594
3-(3-Chlorophenyl)sulfanyl-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633483
3-(4-Chlorophenyl)sulfanyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 59633521
3-[4-Amino-3-(3-chloro-phenylsulfanyl)-pyrazolo[3,4-d]pyrimidin-1-yl]-azetidine-1-carboxylic acid ethylamide
CID 59633663
1-(Azetidin-3-yl)-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-4-amine
CID 59633690
3-(3-Chlorophenyl)sulfanyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 59633709

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfanyl-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3-chlorophenyl)sulfanyl-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 130431689) is 3-(3-chlorophenyl)sulfanyl-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3-chlorophenyl)sulfanyl-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3-chlorophenyl)sulfanyl-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2CC1CCNCC1(F)F.
What is the InChIKey of 3-(3-chlorophenyl)sulfanyl-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is OFECTAYXVVLATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N6S/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-chlorophenyl)sulfanyl-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-(3-chlorophenyl)sulfanyl-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 410.88 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfanyl-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 130431689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).