7-[[5-chloro-6-ethyl-4-[3-(methanesulfonamidomethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinoline-2-carboxylic acid

C23H23ClN6O4S2 — CID 89460813

About 7-[[5-chloro-6-ethyl-4-[3-(methanesulfonamidomethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinoline-2-carboxylic acid

7-[[5-chloro-6-ethyl-4-[3-(methanesulfonamidomethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinoline-2-carboxylic acid (PubChem CID 89460813) has the molecular formula C23H23ClN6O4S2 and a molecular weight of 547.06 g/mol. Its IUPAC name is 7-[[5-chloro-6-ethyl-4-[3-(methanesulfonamidomethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[5-chloro-6-ethyl-4-[3-(methanesulfonamidomethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinoline-2-carboxylic acid
• PubChem CID: 89460813
• Molecular Formula: C23H23ClN6O4S2
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.09
• IUPAC Name: 7-[[5-chloro-6-ethyl-4-[3-(methanesulfonamidomethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinoline-2-carboxylic acid
• SMILES: CCc1[nH]c2nc(Sc3ccc4ccc(C(=O)O)nc4c3)nc(N3CC(CNS(C)(=O)=O)C3)c2c1Cl
• InChI: InChI=1S/C23H23ClN6O4S2/c1-3-15-19(24)18-20(27-15)28-23(29-21(18)30-10-12(11-30)9-25-36(2,33)34)35-14-6-4-13-5-7-16(22(31)32)26-17(13)8-14/h4-8,12,25H,3,9-11H2,1-2H3,(H,31,32)(H,27,28,29)
• InChIKey: YBYCPTYPDXIWGP-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 141.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-6-ethyl-4-[3-(methanesulfonamidomethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinoline-2-carboxylic acid?

The IUPAC name of 7-[[5-chloro-6-ethyl-4-[3-(methanesulfonamidomethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinoline-2-carboxylic acid (CID 89460813) is 7-[[5-chloro-6-ethyl-4-[3-(methanesulfonamidomethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinoline-2-carboxylic acid.

What is the SMILES notation for 7-[[5-chloro-6-ethyl-4-[3-(methanesulfonamidomethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinoline-2-carboxylic acid?

The canonical SMILES for 7-[[5-chloro-6-ethyl-4-[3-(methanesulfonamidomethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinoline-2-carboxylic acid is CCc1[nH]c2nc(Sc3ccc4ccc(C(=O)O)nc4c3)nc(N3CC(CNS(C)(=O)=O)C3)c2c1Cl.

What is the InChIKey of 7-[[5-chloro-6-ethyl-4-[3-(methanesulfonamidomethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinoline-2-carboxylic acid?

The InChIKey is YBYCPTYPDXIWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O4S2/c1-3-15-19(24)18-20(27-15)28-23(29-21(18)30-10-12(11-30)9-25-36(2,33)34)35-14-6-4-13-5-7-16(22(31)32)26-17(13)8-14/h4-8,12,25H,3,9-11H2,1-2H3,(H,31,32)(H,27,28,29).

What are the key properties of 7-[[5-chloro-6-ethyl-4-[3-(methanesulfonamidomethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinoline-2-carboxylic acid?

7-[[5-chloro-6-ethyl-4-[3-(methanesulfonamidomethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinoline-2-carboxylic acid has a molecular weight of 547.06 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-chloro-6-ethyl-4-[3-(methanesulfonamidomethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinoline-2-carboxylic acid is sourced from PubChem (CID 89460813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).