2-chloro-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide

C17H25ClN6OS — CID 16902705

IUPAC2-chloro-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
SMILESCCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)C(C)Cl)c2n1
InChIInChI=1S/C17H25ClN6OS/c1-3-26-17-21-14(23-8-5-4-6-9-23)13-11-20-24(15(13)22-17)10-7-19-16(25)12(2)18/h11-12H,3-10H2,1-2H3,(H,19,25)
InChIKeyQMPSHDCKHYBPIM-UHFFFAOYSA-N
MW396.95 g/mol
LogP2.67
Rot. Bonds7

About 2-chloro-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide

2-chloro-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide (PubChem CID 16902705) has the molecular formula C17H25ClN6OS and a molecular weight of 396.95 g/mol. Its IUPAC name is 2-chloro-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
PubChem CID16902705
Molecular FormulaC17H25ClN6OS
Molecular Weight396.95 g/mol
Exact Mass396.15
IUPAC Name2-chloro-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
SMILESCCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)C(C)Cl)c2n1
InChIInChI=1S/C17H25ClN6OS/c1-3-26-17-21-14(23-8-5-4-6-9-23)13-11-20-24(15(13)22-17)10-7-19-16(25)12(2)18/h11-12H,3-10H2,1-2H3,(H,19,25)
InChIKeyQMPSHDCKHYBPIM-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16903886
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16902830
N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-naphthalen-1-ylacetamide
CID 16902791
N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methylsulfanylbenzamide
CID 16902818
N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16903863
3-cyclopentyl-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16902844
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-fluorobenzamide
CID 16902879
4-ethoxy-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16902718
N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16904005
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16902922
4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16902866
2-ethylsulfanyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905165

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
The IUPAC name of 2-chloro-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide (CID 16902705) is 2-chloro-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide.
What is the SMILES notation for 2-chloro-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
The canonical SMILES for 2-chloro-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide is CCSc1nc(N2CCCCC2)c2cnn(CCNC(=O)C(C)Cl)c2n1.
What is the InChIKey of 2-chloro-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
The InChIKey is QMPSHDCKHYBPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN6OS/c1-3-26-17-21-14(23-8-5-4-6-9-23)13-11-20-24(15(13)22-17)10-7-19-16(25)12(2)18/h11-12H,3-10H2,1-2H3,(H,19,25).
What are the key properties of 2-chloro-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
2-chloro-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide has a molecular weight of 396.95 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide is sourced from PubChem (CID 16902705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).