3-[4-amino-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylazetidine-1-carboxamide

C17H18ClN7OS — CID 59633663

IUPAC3-[4-amino-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylazetidine-1-carboxamide
SMILESCCNC(=O)N1CC(n2nc(Sc3cccc(Cl)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C17H18ClN7OS/c1-2-20-17(26)24-7-11(8-24)25-15-13(14(19)21-9-22-15)16(23-25)27-12-5-3-4-10(18)6-12/h3-6,9,11H,2,7-8H2,1H3,(H,20,26)(H2,19,21,22)
InChIKeyRPYARQGFWFSBQG-UHFFFAOYSA-N
MW403.90 g/mol
LogP2.80
Rot. Bonds4

About 3-[4-amino-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylazetidine-1-carboxamide

3-[4-amino-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylazetidine-1-carboxamide (PubChem CID 59633663) has the molecular formula C17H18ClN7OS and a molecular weight of 403.90 g/mol. Its IUPAC name is 3-[4-amino-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylazetidine-1-carboxamide.

Molecular Properties

Compound Name3-[4-amino-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylazetidine-1-carboxamide
PubChem CID59633663
Molecular FormulaC17H18ClN7OS
Molecular Weight403.90 g/mol
Exact Mass403.10
IUPAC Name3-[4-amino-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylazetidine-1-carboxamide
SMILESCCNC(=O)N1CC(n2nc(Sc3cccc(Cl)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C17H18ClN7OS/c1-2-20-17(26)24-7-11(8-24)25-15-13(14(19)21-9-22-15)16(23-25)27-12-5-3-4-10(18)6-12/h3-6,9,11H,2,7-8H2,1H3,(H,20,26)(H2,19,21,22)
InChIKeyRPYARQGFWFSBQG-UHFFFAOYSA-N
XLogP2.80
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.90
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylazetidine-1-carboxamide?
The IUPAC name of 3-[4-amino-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylazetidine-1-carboxamide (CID 59633663) is 3-[4-amino-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylazetidine-1-carboxamide.
What is the SMILES notation for 3-[4-amino-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylazetidine-1-carboxamide?
The canonical SMILES for 3-[4-amino-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylazetidine-1-carboxamide is CCNC(=O)N1CC(n2nc(Sc3cccc(Cl)c3)c3c(N)ncnc32)C1.
What is the InChIKey of 3-[4-amino-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylazetidine-1-carboxamide?
The InChIKey is RPYARQGFWFSBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN7OS/c1-2-20-17(26)24-7-11(8-24)25-15-13(14(19)21-9-22-15)16(23-25)27-12-5-3-4-10(18)6-12/h3-6,9,11H,2,7-8H2,1H3,(H,20,26)(H2,19,21,22).
What are the key properties of 3-[4-amino-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylazetidine-1-carboxamide?
3-[4-amino-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylazetidine-1-carboxamide has a molecular weight of 403.90 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(3-chlorophenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylazetidine-1-carboxamide is sourced from PubChem (CID 59633663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).