2-benzylsulfanyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide

C23H30N6OS2 — CID 16905276

IUPAC2-benzylsulfanyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
SMILESCC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)CSCc3ccccc3)c2n1
InChIInChI=1S/C23H30N6OS2/c1-17(2)32-23-26-21(28-11-6-7-12-28)19-14-25-29(22(19)27-23)13-10-24-20(30)16-31-15-18-8-4-3-5-9-18/h3-5,8-9,14,17H,6-7,10-13,15-16H2,1-2H3,(H,24,30)
InChIKeyMATWWXSNXGDLAM-UHFFFAOYSA-N
MW470.67 g/mol
LogP3.98
Rot. Bonds10

About 2-benzylsulfanyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide

2-benzylsulfanyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide (PubChem CID 16905276) has the molecular formula C23H30N6OS2 and a molecular weight of 470.67 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
PubChem CID16905276
Molecular FormulaC23H30N6OS2
Molecular Weight470.67 g/mol
Exact Mass470.19
IUPAC Name2-benzylsulfanyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
SMILESCC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)CSCc3ccccc3)c2n1
InChIInChI=1S/C23H30N6OS2/c1-17(2)32-23-26-21(28-11-6-7-12-28)19-14-25-29(22(19)27-23)13-10-24-20(30)16-31-15-18-8-4-3-5-9-18/h3-5,8-9,14,17H,6-7,10-13,15-16H2,1-2H3,(H,24,30)
InChIKeyMATWWXSNXGDLAM-UHFFFAOYSA-N
XLogP3.98
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.67
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide (CID 16905276) is 2-benzylsulfanyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide is CC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)CSCc3ccccc3)c2n1.
What is the InChIKey of 2-benzylsulfanyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The InChIKey is MATWWXSNXGDLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6OS2/c1-17(2)32-23-26-21(28-11-6-7-12-28)19-14-25-29(22(19)27-23)13-10-24-20(30)16-31-15-18-8-4-3-5-9-18/h3-5,8-9,14,17H,6-7,10-13,15-16H2,1-2H3,(H,24,30).
What are the key properties of 2-benzylsulfanyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
2-benzylsulfanyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide has a molecular weight of 470.67 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 16905276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).