2-(4-chlorophenoxy)-2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide

C24H31ClN6O3S — CID 16905409

IUPAC2-(4-chlorophenoxy)-2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
SMILESCC(C)Sc1nc(N2CCOCC2)c2cnn(CCNC(=O)C(C)(C)Oc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C24H31ClN6O3S/c1-16(2)35-23-28-20(30-11-13-33-14-12-30)19-15-27-31(21(19)29-23)10-9-26-22(32)24(3,4)34-18-7-5-17(25)6-8-18/h5-8,15-16H,9-14H2,1-4H3,(H,26,32)
InChIKeyDEWFFFBELLTQQG-UHFFFAOYSA-N
MW519.07 g/mol
LogP3.79
Rot. Bonds9

About 2-(4-chlorophenoxy)-2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide

2-(4-chlorophenoxy)-2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide (PubChem CID 16905409) has the molecular formula C24H31ClN6O3S and a molecular weight of 519.07 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
PubChem CID16905409
Molecular FormulaC24H31ClN6O3S
Molecular Weight519.07 g/mol
Exact Mass518.19
IUPAC Name2-(4-chlorophenoxy)-2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
SMILESCC(C)Sc1nc(N2CCOCC2)c2cnn(CCNC(=O)C(C)(C)Oc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C24H31ClN6O3S/c1-16(2)35-23-28-20(30-11-13-33-14-12-30)19-15-27-31(21(19)29-23)10-9-26-22(32)24(3,4)34-18-7-5-17(25)6-8-18/h5-8,15-16H,9-14H2,1-4H3,(H,26,32)
InChIKeyDEWFFFBELLTQQG-UHFFFAOYSA-N
XLogP3.79
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.07
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16901882
2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16901736
2-(4-chlorophenyl)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16905282
N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-phenoxyacetamide
CID 16905405
ethyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]-2-oxoacetate
CID 16905461
methyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
CID 16905464
3,4-dimethyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905354
3,5-dimethyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905353
2-chloro-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide
CID 16905392
5-chloro-2-methoxy-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905239
2-(2,4-dichlorophenoxy)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16905262
2,2-dimethyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16904157

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide (CID 16905409) is 2-(4-chlorophenoxy)-2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide is CC(C)Sc1nc(N2CCOCC2)c2cnn(CCNC(=O)C(C)(C)Oc3ccc(Cl)cc3)c2n1.
What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
The InChIKey is DEWFFFBELLTQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O3S/c1-16(2)35-23-28-20(30-11-13-33-14-12-30)19-15-27-31(21(19)29-23)10-9-26-22(32)24(3,4)34-18-7-5-17(25)6-8-18/h5-8,15-16H,9-14H2,1-4H3,(H,26,32).
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
2-(4-chlorophenoxy)-2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide has a molecular weight of 519.07 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide is sourced from PubChem (CID 16905409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).