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

C22H27ClN6O2S — CID 16901736

IUPAC2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
SMILESCSc1nc(N2CCCC2)c2cnn(CCNC(=O)C(C)(C)Oc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C22H27ClN6O2S/c1-22(2,31-16-8-6-15(23)7-9-16)20(30)24-10-13-29-19-17(14-25-29)18(26-21(27-19)32-3)28-11-4-5-12-28/h6-9,14H,4-5,10-13H2,1-3H3,(H,24,30)
InChIKeyNZVVQFZPTGIDPZ-UHFFFAOYSA-N
MW475.02 g/mol
LogP3.78
Rot. Bonds8

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

2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide (PubChem CID 16901736) has the molecular formula C22H27ClN6O2S and a molecular weight of 475.02 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
PubChem CID16901736
Molecular FormulaC22H27ClN6O2S
Molecular Weight475.02 g/mol
Exact Mass474.16
IUPAC Name2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
SMILESCSc1nc(N2CCCC2)c2cnn(CCNC(=O)C(C)(C)Oc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C22H27ClN6O2S/c1-22(2,31-16-8-6-15(23)7-9-16)20(30)24-10-13-29-19-17(14-25-29)18(26-21(27-19)32-3)28-11-4-5-12-28/h6-9,14H,4-5,10-13H2,1-3H3,(H,24,30)
InChIKeyNZVVQFZPTGIDPZ-UHFFFAOYSA-N
XLogP3.78
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.02
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16905409
2-(4-methoxyphenoxy)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16901740
N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16901648
N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 16901656
4-ethoxy-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901539
4-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901676
2,4-dimethoxy-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901687
2-(4-chlorophenyl)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16905282
methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
CID 16901795
2-cyclopentyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16901661
3,5-dimethyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901677

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide (CID 16901736) is 2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-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-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide is CSc1nc(N2CCCC2)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-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
The InChIKey is NZVVQFZPTGIDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O2S/c1-22(2,31-16-8-6-15(23)7-9-16)20(30)24-10-13-29-19-17(14-25-29)18(26-21(27-19)32-3)28-11-4-5-12-28/h6-9,14H,4-5,10-13H2,1-3H3,(H,24,30).
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide?
2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide has a molecular weight of 475.02 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-2-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide is sourced from PubChem (CID 16901736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).