N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide

C25H22ClN5O4S2 — CID 25026280

IUPACN-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4ccc5ccsc5c4)c(Cl)c3)c21
InChIInChI=1S/C25H22ClN5O4S2/c1-37(33,34)14-23(32)27-8-10-31-9-6-20-24(31)25(29-15-28-20)30-17-3-5-21(19(26)12-17)35-18-4-2-16-7-11-36-22(16)13-18/h2-7,9,11-13,15H,8,10,14H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyXJLNIAMSSDPKFA-UHFFFAOYSA-N
MW556.07 g/mol
LogP5.00
Rot. Bonds9

About N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide

N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide (PubChem CID 25026280) has the molecular formula C25H22ClN5O4S2 and a molecular weight of 556.07 g/mol. Its IUPAC name is N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
PubChem CID25026280
Molecular FormulaC25H22ClN5O4S2
Molecular Weight556.07 g/mol
Exact Mass555.08
IUPAC NameN-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4ccc5ccsc5c4)c(Cl)c3)c21
InChIInChI=1S/C25H22ClN5O4S2/c1-37(33,34)14-23(32)27-8-10-31-9-6-20-24(31)25(29-15-28-20)30-17-3-5-21(19(26)12-17)35-18-4-2-16-7-11-36-22(16)13-18/h2-7,9,11-13,15H,8,10,14H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyXJLNIAMSSDPKFA-UHFFFAOYSA-N
XLogP5.00
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.07
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate
CID 86637820
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-(1-cyanocyclopropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 16738136
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-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 59139686
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-(3-chlorophenoxy)-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonylacetamide
CID 90995843
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
N-[2-[4-[3-methyl-4-[3-(2-methylpropoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 59453257
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?
The IUPAC name of N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide (CID 25026280) is N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4ccc5ccsc5c4)c(Cl)c3)c21.
What is the InChIKey of N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?
The InChIKey is XJLNIAMSSDPKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O4S2/c1-37(33,34)14-23(32)27-8-10-31-9-6-20-24(31)25(29-15-28-20)30-17-3-5-21(19(26)12-17)35-18-4-2-16-7-11-36-22(16)13-18/h2-7,9,11-13,15H,8,10,14H2,1H3,(H,27,32)(H,28,29,30).
What are the key properties of N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?
N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide has a molecular weight of 556.07 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 25026280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).