3-(2-chlorophenyl)-5-methyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1,2-oxazole-4-carboxamide

C22H24ClN7O2S — CID 16900888

IUPAC3-(2-chlorophenyl)-5-methyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1,2-oxazole-4-carboxamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1c(-c2ccccc2Cl)noc1C
InChIInChI=1S/C22H24ClN7O2S/c1-4-9-24-19-15-12-26-30(20(15)28-22(27-19)33-3)11-10-25-21(31)17-13(2)32-29-18(17)14-7-5-6-8-16(14)23/h5-8,12H,4,9-11H2,1-3H3,(H,25,31)(H,24,27,28)
InChIKeyFDLQVUZQUXVFHG-UHFFFAOYSA-N
MW486.00 g/mol
LogP4.42
Rot. Bonds9

About 3-(2-chlorophenyl)-5-methyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-5-methyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1,2-oxazole-4-carboxamide (PubChem CID 16900888) has the molecular formula C22H24ClN7O2S and a molecular weight of 486.00 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1,2-oxazole-4-carboxamide
PubChem CID16900888
Molecular FormulaC22H24ClN7O2S
Molecular Weight486.00 g/mol
Exact Mass485.14
IUPAC Name3-(2-chlorophenyl)-5-methyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1,2-oxazole-4-carboxamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1c(-c2ccccc2Cl)noc1C
InChIInChI=1S/C22H24ClN7O2S/c1-4-9-24-19-15-12-26-30(20(15)28-22(27-19)33-3)11-10-25-21(31)17-13(2)32-29-18(17)14-7-5-6-8-16(14)23/h5-8,12H,4,9-11H2,1-3H3,(H,25,31)(H,24,27,28)
InChIKeyFDLQVUZQUXVFHG-UHFFFAOYSA-N
XLogP4.42
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.00
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-(2-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 16901330
3-(2-chlorophenyl)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 16905008
ethyl 2-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-2-oxoacetate
CID 16900908
3-(2-chlorophenyl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide
CID 656333
3-(2-chlorophenyl)-N-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]butyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4182103
3-(2-chlorophenyl)-N-[3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4102292
N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentanecarboxamide
CID 16900777
3-(2-chlorophenyl)-5-methyl-N-undecyl-1,2-oxazole-4-carboxamide
CID 4127168
N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide
CID 16901989
2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903145
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 3-(2-chlorophenyl)-5-methyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1,2-oxazole-4-carboxamide (CID 16900888) is 3-(2-chlorophenyl)-5-methyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1,2-oxazole-4-carboxamide is CCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1c(-c2ccccc2Cl)noc1C.
What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1,2-oxazole-4-carboxamide?
The InChIKey is FDLQVUZQUXVFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O2S/c1-4-9-24-19-15-12-26-30(20(15)28-22(27-19)33-3)11-10-25-21(31)17-13(2)32-29-18(17)14-7-5-6-8-16(14)23/h5-8,12H,4,9-11H2,1-3H3,(H,25,31)(H,24,27,28).
What are the key properties of 3-(2-chlorophenyl)-5-methyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-5-methyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1,2-oxazole-4-carboxamide has a molecular weight of 486.00 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 16900888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).