N-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide

C26H25ClN6O4S — CID 59139686

IUPACN-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
SMILESCn1ccc2c(Oc3ccc(Nc4ncnc5ccn(CCNC(=O)CS(C)(=O)=O)c45)cc3Cl)cccc21
InChIInChI=1S/C26H25ClN6O4S/c1-32-11-8-18-21(32)4-3-5-22(18)37-23-7-6-17(14-19(23)27)31-26-25-20(29-16-30-26)9-12-33(25)13-10-28-24(34)15-38(2,35)36/h3-9,11-12,14,16H,10,13,15H2,1-2H3,(H,28,34)(H,29,30,31)
InChIKeyGRVMPHYKCHFCCY-UHFFFAOYSA-N
MW553.04 g/mol
LogP4.27
Rot. Bonds9

About N-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide

N-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide (PubChem CID 59139686) has the molecular formula C26H25ClN6O4S and a molecular weight of 553.04 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
PubChem CID59139686
Molecular FormulaC26H25ClN6O4S
Molecular Weight553.04 g/mol
Exact Mass552.13
IUPAC NameN-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
SMILESCn1ccc2c(Oc3ccc(Nc4ncnc5ccn(CCNC(=O)CS(C)(=O)=O)c45)cc3Cl)cccc21
InChIInChI=1S/C26H25ClN6O4S/c1-32-11-8-18-21(32)4-3-5-22(18)37-23-7-6-17(14-19(23)27)31-26-25-20(29-16-30-26)9-12-33(25)13-10-28-24(34)15-38(2,35)36/h3-9,11-12,14,16H,10,13,15H2,1-2H3,(H,28,34)(H,29,30,31)
InChIKeyGRVMPHYKCHFCCY-UHFFFAOYSA-N
XLogP4.27
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.04
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide;methanesulfonic acid
CID 87534155
N-[2-[4-[3-chloro-4-[3-(2-methylpropoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 59453239
N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;methanesulfonic acid
CID 87522366
N-[2-[4-[3-chloro-4-[3-(1-cyanocyclopropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 16738136
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-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 25026280
N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methoxyacetamide
CID 59139695
N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfanylacetamide
CID 143691908
2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide
CID 59139661
2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide;dihydrochloride
CID 68660747
N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 59139592
N-[2-[4-[4-(3-chlorophenoxy)-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonylacetamide
CID 90995843

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?
The IUPAC name of N-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide (CID 59139686) is N-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide is Cn1ccc2c(Oc3ccc(Nc4ncnc5ccn(CCNC(=O)CS(C)(=O)=O)c45)cc3Cl)cccc21.
What is the InChIKey of N-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?
The InChIKey is GRVMPHYKCHFCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O4S/c1-32-11-8-18-21(32)4-3-5-22(18)37-23-7-6-17(14-19(23)27)31-26-25-20(29-16-30-26)9-12-33(25)13-10-28-24(34)15-38(2,35)36/h3-9,11-12,14,16H,10,13,15H2,1-2H3,(H,28,34)(H,29,30,31).
What are the key properties of N-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?
N-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide has a molecular weight of 553.04 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 59139686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).