N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide

C21H24N6O4S — CID 16903023

IUPACN-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3ccc4c(c3)OCO4)c2n1
InChIInChI=1S/C21H24N6O4S/c1-2-32-21-24-18(26-7-9-29-10-8-26)15-12-23-27(19(15)25-21)6-5-22-20(28)14-3-4-16-17(11-14)31-13-30-16/h3-4,11-12H,2,5-10,13H2,1H3,(H,22,28)
InChIKeyQEZAPAFCTOOALW-UHFFFAOYSA-N
MW456.53 g/mol
LogP1.93
Rot. Bonds7

About N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 16903023) has the molecular formula C21H24N6O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID16903023
Molecular FormulaC21H24N6O4S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC NameN-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3ccc4c(c3)OCO4)c2n1
InChIInChI=1S/C21H24N6O4S/c1-2-32-21-24-18(26-7-9-29-10-8-26)15-12-23-27(19(15)25-21)6-5-22-20(28)14-3-4-16-17(11-14)31-13-30-16/h3-4,11-12H,2,5-10,13H2,1H3,(H,22,28)
InChIKeyQEZAPAFCTOOALW-UHFFFAOYSA-N
XLogP1.93
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4-dimethoxybenzamide
CID 16903020
N-[2-(4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 42099739
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 16903095
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-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]thiophene-2-carboxamide
CID 16903098
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
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-fluorobenzamide
CID 16902879
3,4-dimethyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905354
4-ethoxy-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16902866
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 16902903
4-ethoxy-N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16902718

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 16903023) is N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide is CCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3ccc4c(c3)OCO4)c2n1.
What is the InChIKey of N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QEZAPAFCTOOALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4S/c1-2-32-21-24-18(26-7-9-29-10-8-26)15-12-23-27(19(15)25-21)6-5-22-20(28)14-3-4-16-17(11-14)31-13-30-16/h3-4,11-12H,2,5-10,13H2,1H3,(H,22,28).
What are the key properties of N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 456.53 g/mol, XLogP of 1.93, 7 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]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 16903023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).