3-chloro-2,2-dimethyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide

C17H25ClN6OS — CID 16901672

IUPAC3-chloro-2,2-dimethyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
SMILESCSc1nc(N2CCCC2)c2cnn(CCNC(=O)C(C)(C)CCl)c2n1
InChIInChI=1S/C17H25ClN6OS/c1-17(2,11-18)15(25)19-6-9-24-14-12(10-20-24)13(21-16(22-14)26-3)23-7-4-5-8-23/h10H,4-9,11H2,1-3H3,(H,19,25)
InChIKeyOAJGLSIMFQUHHI-UHFFFAOYSA-N
MW396.95 g/mol
LogP2.53
Rot. Bonds7

About 3-chloro-2,2-dimethyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide

3-chloro-2,2-dimethyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide (PubChem CID 16901672) has the molecular formula C17H25ClN6OS and a molecular weight of 396.95 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
PubChem CID16901672
Molecular FormulaC17H25ClN6OS
Molecular Weight396.95 g/mol
Exact Mass396.15
IUPAC Name3-chloro-2,2-dimethyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
SMILESCSc1nc(N2CCCC2)c2cnn(CCNC(=O)C(C)(C)CCl)c2n1
InChIInChI=1S/C17H25ClN6OS/c1-17(2,11-18)15(25)19-6-9-24-14-12(10-20-24)13(21-16(22-14)26-3)23-7-4-5-8-23/h10H,4-9,11H2,1-3H3,(H,19,25)
InChIKeyOAJGLSIMFQUHHI-UHFFFAOYSA-N
XLogP2.53
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.95
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide (CID 16901672) is 3-chloro-2,2-dimethyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide is CSc1nc(N2CCCC2)c2cnn(CCNC(=O)C(C)(C)CCl)c2n1.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
The InChIKey is OAJGLSIMFQUHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN6OS/c1-17(2,11-18)15(25)19-6-9-24-14-12(10-20-24)13(21-16(22-14)26-3)23-7-4-5-8-23/h10H,4-9,11H2,1-3H3,(H,19,25).
What are the key properties of 3-chloro-2,2-dimethyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
3-chloro-2,2-dimethyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide has a molecular weight of 396.95 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide is sourced from PubChem (CID 16901672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).