3-(3-chlorophenyl)sulfanyl-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C17H19ClN6S — CID 59633483

IUPAC3-(3-chlorophenyl)sulfanyl-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)N1CC(n2nc(Sc3cccc(Cl)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C17H19ClN6S/c1-10(2)23-7-12(8-23)24-16-14(15(19)20-9-21-16)17(22-24)25-13-5-3-4-11(18)6-13/h3-6,9-10,12H,7-8H2,1-2H3,(H2,19,20,21)
InChIKeyMQRWNHMCZXWKLB-UHFFFAOYSA-N
MW374.90 g/mol
LogP3.48
Rot. Bonds4

About 3-(3-chlorophenyl)sulfanyl-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(3-chlorophenyl)sulfanyl-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59633483) has the molecular formula C17H19ClN6S and a molecular weight of 374.90 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfanyl-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfanyl-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID59633483
Molecular FormulaC17H19ClN6S
Molecular Weight374.90 g/mol
Exact Mass374.11
IUPAC Name3-(3-chlorophenyl)sulfanyl-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)N1CC(n2nc(Sc3cccc(Cl)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C17H19ClN6S/c1-10(2)23-7-12(8-23)24-16-14(15(19)20-9-21-16)17(22-24)25-13-5-3-4-11(18)6-13/h3-6,9-10,12H,7-8H2,1-2H3,(H2,19,20,21)
InChIKeyMQRWNHMCZXWKLB-UHFFFAOYSA-N
XLogP3.48
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfanyl-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3-chlorophenyl)sulfanyl-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 59633483) is 3-(3-chlorophenyl)sulfanyl-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3-chlorophenyl)sulfanyl-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3-chlorophenyl)sulfanyl-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)N1CC(n2nc(Sc3cccc(Cl)c3)c3c(N)ncnc32)C1.
What is the InChIKey of 3-(3-chlorophenyl)sulfanyl-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MQRWNHMCZXWKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6S/c1-10(2)23-7-12(8-23)24-16-14(15(19)20-9-21-16)17(22-24)25-13-5-3-4-11(18)6-13/h3-6,9-10,12H,7-8H2,1-2H3,(H2,19,20,21).
What are the key properties of 3-(3-chlorophenyl)sulfanyl-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(3-chlorophenyl)sulfanyl-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 374.90 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfanyl-1-(1-propan-2-ylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59633483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).