5,5-dimethyl-2-methylsulfanyl-6,7-dihydropyrrolo[2,3-d]pyrimidine;8-[(5,5-dimethyl-2-methylsulfanyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)sulfonyl]quinoline;quinoline-8-sulfonyl chloride

C36H37ClN8O4S4 — CID 160767760

IUPAC5,5-dimethyl-2-methylsulfanyl-6,7-dihydropyrrolo[2,3-d]pyrimidine;8-[(5,5-dimethyl-2-methylsulfanyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)sulfonyl]quinoline;quinoline-8-sulfonyl chloride
SMILESCSc1ncc2c(n1)N(S(=O)(=O)c1cccc3cccnc13)CC2(C)C.CSc1ncc2c(n1)NCC2(C)C.O=S(=O)(Cl)c1cccc2cccnc12
InChIInChI=1S/C18H18N4O2S2.C9H6ClNO2S.C9H13N3S/c1-18(2)11-22(16-13(18)10-20-17(21-16)25-3)26(23,24)14-8-4-6-12-7-5-9-19-15(12)14;10-14(12,13)8-5-1-3-7-4-2-6-11-9(7)8;1-9(2)5-11-7-6(9)4-10-8(12-7)13-3/h4-10H,11H2,1-3H3;1-6H;4H,5H2,1-3H3,(H,10,11,12)
InChIKeyRYXFRMXKASQURX-UHFFFAOYSA-N
MW809.47 g/mol
LogP7.30
Rot. Bonds5

About 5,5-dimethyl-2-methylsulfanyl-6,7-dihydropyrrolo[2,3-d]pyrimidine;8-[(5,5-dimethyl-2-methylsulfanyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)sulfonyl]quinoline;quinoline-8-sulfonyl chloride

5,5-dimethyl-2-methylsulfanyl-6,7-dihydropyrrolo[2,3-d]pyrimidine;8-[(5,5-dimethyl-2-methylsulfanyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)sulfonyl]quinoline;quinoline-8-sulfonyl chloride (PubChem CID 160767760) has the molecular formula C36H37ClN8O4S4 and a molecular weight of 809.47 g/mol. Its IUPAC name is 5,5-dimethyl-2-methylsulfanyl-6,7-dihydropyrrolo[2,3-d]pyrimidine;8-[(5,5-dimethyl-2-methylsulfanyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)sulfonyl]quinoline;quinoline-8-sulfonyl chloride.

Molecular Properties

Compound Name5,5-dimethyl-2-methylsulfanyl-6,7-dihydropyrrolo[2,3-d]pyrimidine;8-[(5,5-dimethyl-2-methylsulfanyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)sulfonyl]quinoline;quinoline-8-sulfonyl chloride
PubChem CID160767760
Molecular FormulaC36H37ClN8O4S4
Molecular Weight809.47 g/mol
Exact Mass808.15
IUPAC Name5,5-dimethyl-2-methylsulfanyl-6,7-dihydropyrrolo[2,3-d]pyrimidine;8-[(5,5-dimethyl-2-methylsulfanyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)sulfonyl]quinoline;quinoline-8-sulfonyl chloride
SMILESCSc1ncc2c(n1)N(S(=O)(=O)c1cccc3cccnc13)CC2(C)C.CSc1ncc2c(n1)NCC2(C)C.O=S(=O)(Cl)c1cccc2cccnc12
InChIInChI=1S/C18H18N4O2S2.C9H6ClNO2S.C9H13N3S/c1-18(2)11-22(16-13(18)10-20-17(21-16)25-3)26(23,24)14-8-4-6-12-7-5-9-19-15(12)14;10-14(12,13)8-5-1-3-7-4-2-6-11-9(7)8;1-9(2)5-11-7-6(9)4-10-8(12-7)13-3/h4-10H,11H2,1-3H3;1-6H;4H,5H2,1-3H3,(H,10,11,12)
InChIKeyRYXFRMXKASQURX-UHFFFAOYSA-N
XLogP7.30
TPSA160.89 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.47
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 5,5-dimethyl-2-methylsulfanyl-6,7-dihydropyrrolo[2,3-d]pyrimidine;8-[(5,5-dimethyl-2-methylsulfanyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)sulfonyl]quinoline;quinoline-8-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-fluoro-4-[(3S)-3-methylpiperazin-1-yl]phenyl]-7-quinolin-8-ylsulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 117954524
N-(3-fluoro-4-piperazin-1-ylphenyl)-7-quinolin-8-ylsulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 117954537
N-[3-fluoro-4-[(3R)-3-methylpiperazin-1-yl]phenyl]-7-quinolin-8-ylsulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 117954865
N-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-7-quinolin-8-ylsulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 117954888
N-(3-fluoro-4-piperazin-1-ylphenyl)-5,5-dimethyl-7-quinolin-8-ylsulfonyl-6H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 117955143
5-fluoro-N-(4-piperazin-1-ylphenyl)-7-quinolin-8-ylsulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 117955154
N-[3-fluoro-4-[(3S)-3-methylpiperazin-1-yl]phenyl]-5,5-dimethyl-7-quinolin-8-ylsulfonyl-6H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 117955306
5,5-difluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-quinolin-8-ylsulfonyl-6H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 117955375
N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5,5-dimethyl-7-quinolin-8-ylsulfonyl-6H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 117955660
N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-7-quinolin-8-ylsulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 122438964
N-[3-fluoro-4-(3-methylpiperazin-1-yl)phenyl]-5,5-dimethyl-7-quinolin-8-ylsulfonyl-6H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 122439029
4-Piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-c]quinoline;4-piperazin-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-c]quinoline
CID 158118872

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-methylsulfanyl-6,7-dihydropyrrolo[2,3-d]pyrimidine;8-[(5,5-dimethyl-2-methylsulfanyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)sulfonyl]quinoline;quinoline-8-sulfonyl chloride?
The IUPAC name of 5,5-dimethyl-2-methylsulfanyl-6,7-dihydropyrrolo[2,3-d]pyrimidine;8-[(5,5-dimethyl-2-methylsulfanyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)sulfonyl]quinoline;quinoline-8-sulfonyl chloride (CID 160767760) is 5,5-dimethyl-2-methylsulfanyl-6,7-dihydropyrrolo[2,3-d]pyrimidine;8-[(5,5-dimethyl-2-methylsulfanyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)sulfonyl]quinoline;quinoline-8-sulfonyl chloride.
What is the SMILES notation for 5,5-dimethyl-2-methylsulfanyl-6,7-dihydropyrrolo[2,3-d]pyrimidine;8-[(5,5-dimethyl-2-methylsulfanyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)sulfonyl]quinoline;quinoline-8-sulfonyl chloride?
The canonical SMILES for 5,5-dimethyl-2-methylsulfanyl-6,7-dihydropyrrolo[2,3-d]pyrimidine;8-[(5,5-dimethyl-2-methylsulfanyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)sulfonyl]quinoline;quinoline-8-sulfonyl chloride is CSc1ncc2c(n1)N(S(=O)(=O)c1cccc3cccnc13)CC2(C)C.CSc1ncc2c(n1)NCC2(C)C.O=S(=O)(Cl)c1cccc2cccnc12.
What is the InChIKey of 5,5-dimethyl-2-methylsulfanyl-6,7-dihydropyrrolo[2,3-d]pyrimidine;8-[(5,5-dimethyl-2-methylsulfanyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)sulfonyl]quinoline;quinoline-8-sulfonyl chloride?
The InChIKey is RYXFRMXKASQURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S2.C9H6ClNO2S.C9H13N3S/c1-18(2)11-22(16-13(18)10-20-17(21-16)25-3)26(23,24)14-8-4-6-12-7-5-9-19-15(12)14;10-14(12,13)8-5-1-3-7-4-2-6-11-9(7)8;1-9(2)5-11-7-6(9)4-10-8(12-7)13-3/h4-10H,11H2,1-3H3;1-6H;4H,5H2,1-3H3,(H,10,11,12).
What are the key properties of 5,5-dimethyl-2-methylsulfanyl-6,7-dihydropyrrolo[2,3-d]pyrimidine;8-[(5,5-dimethyl-2-methylsulfanyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)sulfonyl]quinoline;quinoline-8-sulfonyl chloride?
5,5-dimethyl-2-methylsulfanyl-6,7-dihydropyrrolo[2,3-d]pyrimidine;8-[(5,5-dimethyl-2-methylsulfanyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)sulfonyl]quinoline;quinoline-8-sulfonyl chloride has a molecular weight of 809.47 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-methylsulfanyl-6,7-dihydropyrrolo[2,3-d]pyrimidine;8-[(5,5-dimethyl-2-methylsulfanyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl)sulfonyl]quinoline;quinoline-8-sulfonyl chloride is sourced from PubChem (CID 160767760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).