N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C24H31N7O4S2 — CID 16903095

IUPACN-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2n1
InChIInChI=1S/C24H31N7O4S2/c1-2-36-24-27-21(29-13-15-35-16-14-29)20-17-26-31(22(20)28-24)12-9-25-23(32)18-5-7-19(8-6-18)37(33,34)30-10-3-4-11-30/h5-8,17H,2-4,9-16H2,1H3,(H,25,32)
InChIKeyKSEDRFXJAVSQRD-UHFFFAOYSA-N
MW545.69 g/mol
LogP1.99
Rot. Bonds9

About N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 16903095) has the molecular formula C24H31N7O4S2 and a molecular weight of 545.69 g/mol. Its IUPAC name is N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID16903095
Molecular FormulaC24H31N7O4S2
Molecular Weight545.69 g/mol
Exact Mass545.19
IUPAC NameN-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2n1
InChIInChI=1S/C24H31N7O4S2/c1-2-36-24-27-21(29-13-15-35-16-14-29)20-17-26-31(22(20)28-24)12-9-25-23(32)18-5-7-19(8-6-18)37(33,34)30-10-3-4-11-30/h5-8,17H,2-4,9-16H2,1H3,(H,25,32)
InChIKeyKSEDRFXJAVSQRD-UHFFFAOYSA-N
XLogP1.99
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-fluorobenzamide
CID 16902879
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4-dimethoxybenzamide
CID 16903020
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 16903023
4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16902866
N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-phenylbenzamide
CID 16904230
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,3-dimethylbutanamide
CID 16902985
4-ethoxy-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16902718
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]thiophene-2-carboxamide
CID 16903098
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-naphthalen-1-ylacetamide
CID 16903086
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 16902903
4-morpholin-4-ylsulfonyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904417
4-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901676

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 16903095) is N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide is CCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2n1.
What is the InChIKey of N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is KSEDRFXJAVSQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O4S2/c1-2-36-24-27-21(29-13-15-35-16-14-29)20-17-26-31(22(20)28-24)12-9-25-23(32)18-5-7-19(8-6-18)37(33,34)30-10-3-4-11-30/h5-8,17H,2-4,9-16H2,1H3,(H,25,32).
What are the key properties of N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 545.69 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 16903095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).