2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

C15H23ClN6OS — CID 16903145

IUPAC2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCCCNc1nc(SCCC)nc2c1cnn2CCNC(=O)CCl
InChIInChI=1S/C15H23ClN6OS/c1-3-5-18-13-11-10-19-22(7-6-17-12(23)9-16)14(11)21-15(20-13)24-8-4-2/h10H,3-9H2,1-2H3,(H,17,23)(H,18,20,21)
InChIKeyASHZZQQQVGTLCK-UHFFFAOYSA-N
MW370.91 g/mol
LogP2.51
Rot. Bonds10

About 2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (PubChem CID 16903145) has the molecular formula C15H23ClN6OS and a molecular weight of 370.91 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
PubChem CID16903145
Molecular FormulaC15H23ClN6OS
Molecular Weight370.91 g/mol
Exact Mass370.13
IUPAC Name2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCCCNc1nc(SCCC)nc2c1cnn2CCNC(=O)CCl
InChIInChI=1S/C15H23ClN6OS/c1-3-5-18-13-11-10-19-22(7-6-17-12(23)9-16)14(11)21-15(20-13)24-8-4-2/h10H,3-9H2,1-2H3,(H,17,23)(H,18,20,21)
InChIKeyASHZZQQQVGTLCK-UHFFFAOYSA-N
XLogP2.51
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.91
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903138
2-methoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903591
3-chloro-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 16903741
2-(4-nitrophenyl)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903232
2-(4-fluorophenoxy)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903224
N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylpropanamide
CID 16901941
2-(4-propan-2-ylphenoxy)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903222
2-(2,4-dichlorophenoxy)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903211
5-bromo-2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903187
2-methoxy-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16900786
3-bromo-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903179
3,4-difluoro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903183

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The IUPAC name of 2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (CID 16903145) is 2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is CCCNc1nc(SCCC)nc2c1cnn2CCNC(=O)CCl.
What is the InChIKey of 2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The InChIKey is ASHZZQQQVGTLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN6OS/c1-3-5-18-13-11-10-19-22(7-6-17-12(23)9-16)14(11)21-15(20-13)24-8-4-2/h10H,3-9H2,1-2H3,(H,17,23)(H,18,20,21).
What are the key properties of 2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 370.91 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 16903145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).