2-(2,4-dichlorophenoxy)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide

C22H26Cl2N6O2S — CID 16905262

IUPAC2-(2,4-dichlorophenoxy)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
SMILESCC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)COc3ccc(Cl)cc3Cl)c2n1
InChIInChI=1S/C22H26Cl2N6O2S/c1-14(2)33-22-27-20(29-8-3-4-9-29)16-12-26-30(21(16)28-22)10-7-25-19(31)13-32-18-6-5-15(23)11-17(18)24/h5-6,11-12,14H,3-4,7-10,13H2,1-2H3,(H,25,31)
InChIKeyKPDMLRZRBXBPSZ-UHFFFAOYSA-N
MW509.46 g/mol
LogP4.43
Rot. Bonds9

About 2-(2,4-dichlorophenoxy)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide

2-(2,4-dichlorophenoxy)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide (PubChem CID 16905262) has the molecular formula C22H26Cl2N6O2S and a molecular weight of 509.46 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
PubChem CID16905262
Molecular FormulaC22H26Cl2N6O2S
Molecular Weight509.46 g/mol
Exact Mass508.12
IUPAC Name2-(2,4-dichlorophenoxy)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
SMILESCC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)COc3ccc(Cl)cc3Cl)c2n1
InChIInChI=1S/C22H26Cl2N6O2S/c1-14(2)33-22-27-20(29-8-3-4-9-29)16-12-26-30(21(16)28-22)10-7-25-19(31)13-32-18-6-5-15(23)11-17(18)24/h5-6,11-12,14H,3-4,7-10,13H2,1-2H3,(H,25,31)
InChIKeyKPDMLRZRBXBPSZ-UHFFFAOYSA-N
XLogP4.43
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16905117
2-(4-chlorophenyl)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16905282
2-(2,4-dichlorophenoxy)-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904383
5-chloro-2-methoxy-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905239
3-methyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16905180
N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16905176
3,4-dimethoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905074
2-benzylsulfanyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16905276
2-(4-methoxyphenoxy)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16901740
N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-thiophen-2-ylacetamide
CID 16905288
N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexanecarboxamide
CID 16905044
2,4-dichloro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16904065

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide (CID 16905262) is 2-(2,4-dichlorophenoxy)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide is CC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)COc3ccc(Cl)cc3Cl)c2n1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The InChIKey is KPDMLRZRBXBPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N6O2S/c1-14(2)33-22-27-20(29-8-3-4-9-29)16-12-26-30(21(16)28-22)10-7-25-19(31)13-32-18-6-5-15(23)11-17(18)24/h5-6,11-12,14H,3-4,7-10,13H2,1-2H3,(H,25,31).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
2-(2,4-dichlorophenoxy)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide has a molecular weight of 509.46 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 16905262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).