N-[2-[4-[4-(3-chlorophenoxy)-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonylacetamide

C25H26ClN5O4S — CID 90995843

IUPACN-[2-[4-[4-(3-chlorophenoxy)-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonylacetamide
SMILESCCS(=O)(=O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(C)c3)c21
InChIInChI=1S/C25H26ClN5O4S/c1-3-36(33,34)15-23(32)27-10-12-31-11-9-21-24(31)25(29-16-28-21)30-19-7-8-22(17(2)13-19)35-20-6-4-5-18(26)14-20/h4-9,11,13-14,16H,3,10,12,15H2,1-2H3,(H,27,32)(H,28,29,30)
InChIKeyWHKRAOSZWVORAP-UHFFFAOYSA-N
MW528.03 g/mol
LogP4.48
Rot. Bonds10

About N-[2-[4-[4-(3-chlorophenoxy)-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonylacetamide

N-[2-[4-[4-(3-chlorophenoxy)-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonylacetamide (PubChem CID 90995843) has the molecular formula C25H26ClN5O4S and a molecular weight of 528.03 g/mol. Its IUPAC name is N-[2-[4-[4-(3-chlorophenoxy)-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonylacetamide.

Molecular Properties

Compound NameN-[2-[4-[4-(3-chlorophenoxy)-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonylacetamide
PubChem CID90995843
Molecular FormulaC25H26ClN5O4S
Molecular Weight528.03 g/mol
Exact Mass527.14
IUPAC NameN-[2-[4-[4-(3-chlorophenoxy)-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonylacetamide
SMILESCCS(=O)(=O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(C)c3)c21
InChIInChI=1S/C25H26ClN5O4S/c1-3-36(33,34)15-23(32)27-10-12-31-11-9-21-24(31)25(29-16-28-21)30-19-7-8-22(17(2)13-19)35-20-6-4-5-18(26)14-20/h4-9,11,13-14,16H,3,10,12,15H2,1-2H3,(H,27,32)(H,28,29,30)
InChIKeyWHKRAOSZWVORAP-UHFFFAOYSA-N
XLogP4.48
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.03
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[4-[3-methyl-4-[3-(2-methylpropoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 59453257
N-[2-[4-[4-[3-(cyclopropylmethoxy)phenoxy]-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 59453256
N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 16738137
N-[2-[4-[3-chloro-4-[3-(2-methylpropoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 59453239
N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
CID 68612339
N-[2-[4-[3-chloro-4-[3-(1-cyanocyclopropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 16738136
N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 25026280
N-[3-[4-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propyl]-2-methylsulfonylacetamide;hydrochloride
CID 67520930
N-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 59139686
tert-butyl N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate
CID 131739780
N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-methoxy-3-methylbutanamide
CID 123703092
N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide;methanesulfonic acid
CID 87534155

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(3-chlorophenoxy)-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonylacetamide?
The IUPAC name of N-[2-[4-[4-(3-chlorophenoxy)-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonylacetamide (CID 90995843) is N-[2-[4-[4-(3-chlorophenoxy)-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonylacetamide.
What is the SMILES notation for N-[2-[4-[4-(3-chlorophenoxy)-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonylacetamide?
The canonical SMILES for N-[2-[4-[4-(3-chlorophenoxy)-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonylacetamide is CCS(=O)(=O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(C)c3)c21.
What is the InChIKey of N-[2-[4-[4-(3-chlorophenoxy)-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonylacetamide?
The InChIKey is WHKRAOSZWVORAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4S/c1-3-36(33,34)15-23(32)27-10-12-31-11-9-21-24(31)25(29-16-28-21)30-19-7-8-22(17(2)13-19)35-20-6-4-5-18(26)14-20/h4-9,11,13-14,16H,3,10,12,15H2,1-2H3,(H,27,32)(H,28,29,30).
What are the key properties of N-[2-[4-[4-(3-chlorophenoxy)-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonylacetamide?
N-[2-[4-[4-(3-chlorophenoxy)-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonylacetamide has a molecular weight of 528.03 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(3-chlorophenoxy)-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonylacetamide is sourced from PubChem (CID 90995843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).