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

C19H30N6OS — CID 16905180

IUPAC3-methyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
SMILESCC(C)CC(=O)NCCn1ncc2c(N3CCCC3)nc(SC(C)C)nc21
InChIInChI=1S/C19H30N6OS/c1-13(2)11-16(26)20-7-10-25-18-15(12-21-25)17(24-8-5-6-9-24)22-19(23-18)27-14(3)4/h12-14H,5-11H2,1-4H3,(H,20,26)
InChIKeyXHQYCQGJMIWKJS-UHFFFAOYSA-N
MW390.56 g/mol
LogP3.09
Rot. Bonds8

About 3-methyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide

3-methyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide (PubChem CID 16905180) has the molecular formula C19H30N6OS and a molecular weight of 390.56 g/mol. Its IUPAC name is 3-methyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
PubChem CID16905180
Molecular FormulaC19H30N6OS
Molecular Weight390.56 g/mol
Exact Mass390.22
IUPAC Name3-methyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
SMILESCC(C)CC(=O)NCCn1ncc2c(N3CCCC3)nc(SC(C)C)nc21
InChIInChI=1S/C19H30N6OS/c1-13(2)11-16(26)20-7-10-25-18-15(12-21-25)17(24-8-5-6-9-24)22-19(23-18)27-14(3)4/h12-14H,5-11H2,1-4H3,(H,20,26)
InChIKeyXHQYCQGJMIWKJS-UHFFFAOYSA-N
XLogP3.09
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide?
The IUPAC name of 3-methyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide (CID 16905180) is 3-methyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide.
What is the SMILES notation for 3-methyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide?
The canonical SMILES for 3-methyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide is CC(C)CC(=O)NCCn1ncc2c(N3CCCC3)nc(SC(C)C)nc21.
What is the InChIKey of 3-methyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide?
The InChIKey is XHQYCQGJMIWKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6OS/c1-13(2)11-16(26)20-7-10-25-18-15(12-21-25)17(24-8-5-6-9-24)22-19(23-18)27-14(3)4/h12-14H,5-11H2,1-4H3,(H,20,26).
What are the key properties of 3-methyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide?
3-methyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide has a molecular weight of 390.56 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide is sourced from PubChem (CID 16905180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).