ethyl 3-[4-amino-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate

C17H17ClN6O3S — CID 59633541

IUPACethyl 3-[4-amino-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate
SMILESCCOC(=O)N1CC(n2nc(S(=O)c3cccc(Cl)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C17H17ClN6O3S/c1-2-27-17(25)23-7-11(8-23)24-15-13(14(19)20-9-21-15)16(22-24)28(26)12-5-3-4-10(18)6-12/h3-6,9,11H,2,7-8H2,1H3,(H2,19,20,21)
InChIKeyPVIRKNRQALJNDU-UHFFFAOYSA-N
MW420.88 g/mol
LogP2.24
Rot. Bonds4

About ethyl 3-[4-amino-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate

ethyl 3-[4-amino-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate (PubChem CID 59633541) has the molecular formula C17H17ClN6O3S and a molecular weight of 420.88 g/mol. Its IUPAC name is ethyl 3-[4-amino-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-amino-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate
PubChem CID59633541
Molecular FormulaC17H17ClN6O3S
Molecular Weight420.88 g/mol
Exact Mass420.08
IUPAC Nameethyl 3-[4-amino-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate
SMILESCCOC(=O)N1CC(n2nc(S(=O)c3cccc(Cl)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C17H17ClN6O3S/c1-2-27-17(25)23-7-11(8-23)24-15-13(14(19)20-9-21-15)16(22-24)28(26)12-5-3-4-10(18)6-12/h3-6,9,11H,2,7-8H2,1H3,(H2,19,20,21)
InChIKeyPVIRKNRQALJNDU-UHFFFAOYSA-N
XLogP2.24
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-amino-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of ethyl 3-[4-amino-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate (CID 59633541) is ethyl 3-[4-amino-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[4-amino-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for ethyl 3-[4-amino-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate is CCOC(=O)N1CC(n2nc(S(=O)c3cccc(Cl)c3)c3c(N)ncnc32)C1.
What is the InChIKey of ethyl 3-[4-amino-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate?
The InChIKey is PVIRKNRQALJNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O3S/c1-2-27-17(25)23-7-11(8-23)24-15-13(14(19)20-9-21-15)16(22-24)28(26)12-5-3-4-10(18)6-12/h3-6,9,11H,2,7-8H2,1H3,(H2,19,20,21).
What are the key properties of ethyl 3-[4-amino-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate?
ethyl 3-[4-amino-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate has a molecular weight of 420.88 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-amino-3-(3-chlorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 59633541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).