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

C22H27ClN6O3S — CID 16901882

IUPAC2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
SMILESCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)C(C)(C)Oc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C22H27ClN6O3S/c1-22(2,32-16-6-4-15(23)5-7-16)20(30)24-8-9-29-19-17(14-25-29)18(26-21(27-19)33-3)28-10-12-31-13-11-28/h4-7,14H,8-13H2,1-3H3,(H,24,30)
InChIKeyRBGZJMOIWITVSD-UHFFFAOYSA-N
MW491.02 g/mol
LogP3.01
Rot. Bonds8

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

2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide (PubChem CID 16901882) has the molecular formula C22H27ClN6O3S and a molecular weight of 491.02 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
PubChem CID16901882
Molecular FormulaC22H27ClN6O3S
Molecular Weight491.02 g/mol
Exact Mass490.16
IUPAC Name2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
SMILESCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)C(C)(C)Oc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C22H27ClN6O3S/c1-22(2,32-16-6-4-15(23)5-7-16)20(30)24-8-9-29-19-17(14-25-29)18(26-21(27-19)33-3)28-10-12-31-13-11-28/h4-7,14H,8-13H2,1-3H3,(H,24,30)
InChIKeyRBGZJMOIWITVSD-UHFFFAOYSA-N
XLogP3.01
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.02
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide (CID 16901882) is 2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide is CSc1nc(N2CCOCC2)c2cnn(CCNC(=O)C(C)(C)Oc3ccc(Cl)cc3)c2n1.
What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
The InChIKey is RBGZJMOIWITVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O3S/c1-22(2,32-16-6-4-15(23)5-7-16)20(30)24-8-9-29-19-17(14-25-29)18(26-21(27-19)33-3)28-10-12-31-13-11-28/h4-7,14H,8-13H2,1-3H3,(H,24,30).
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide has a molecular weight of 491.02 g/mol, XLogP of 3.01, 8 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-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide is sourced from PubChem (CID 16901882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).