N-[[1-[5-chloro-6-ethyl-2-[2-(1-hydroxyethenyl)quinolin-7-yl]sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide

C24H25ClN6O3S2 — CID 126551120

About N-[[1-[5-chloro-6-ethyl-2-[2-(1-hydroxyethenyl)quinolin-7-yl]sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide

N-[[1-[5-chloro-6-ethyl-2-[2-(1-hydroxyethenyl)quinolin-7-yl]sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide (PubChem CID 126551120) has the molecular formula C24H25ClN6O3S2 and a molecular weight of 545.09 g/mol. Its IUPAC name is N-[[1-[5-chloro-6-ethyl-2-[2-(1-hydroxyethenyl)quinolin-7-yl]sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[1-[5-chloro-6-ethyl-2-[2-(1-hydroxyethenyl)quinolin-7-yl]sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide
• PubChem CID: 126551120
• Molecular Formula: C24H25ClN6O3S2
• Molecular Weight: 545.09 g/mol
• Exact Mass: 544.11
• IUPAC Name: N-[[1-[5-chloro-6-ethyl-2-[2-(1-hydroxyethenyl)quinolin-7-yl]sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide
• SMILES: C=C(O)c1ccc2ccc(Sc3nc(N4CC(CNS(C)(=O)=O)C4)c4c(Cl)c(CC)[nH]c4n3)cc2n1
• InChI: InChI=1S/C24H25ClN6O3S2/c1-4-17-21(25)20-22(28-17)29-24(30-23(20)31-11-14(12-31)10-26-36(3,33)34)35-16-7-5-15-6-8-18(13(2)32)27-19(15)9-16/h5-9,14,26,32H,2,4,10-12H2,1,3H3,(H,28,29,30)
• InChIKey: YOCQLEPCNMVMEB-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 124.10 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	545.09
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-chloro-6-ethyl-2-[2-(1-hydroxyethenyl)quinolin-7-yl]sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[1-[5-chloro-6-ethyl-2-[2-(1-hydroxyethenyl)quinolin-7-yl]sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide (CID 126551120) is N-[[1-[5-chloro-6-ethyl-2-[2-(1-hydroxyethenyl)quinolin-7-yl]sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[1-[5-chloro-6-ethyl-2-[2-(1-hydroxyethenyl)quinolin-7-yl]sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[1-[5-chloro-6-ethyl-2-[2-(1-hydroxyethenyl)quinolin-7-yl]sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide is C=C(O)c1ccc2ccc(Sc3nc(N4CC(CNS(C)(=O)=O)C4)c4c(Cl)c(CC)[nH]c4n3)cc2n1.

What is the InChIKey of N-[[1-[5-chloro-6-ethyl-2-[2-(1-hydroxyethenyl)quinolin-7-yl]sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide?

The InChIKey is YOCQLEPCNMVMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O3S2/c1-4-17-21(25)20-22(28-17)29-24(30-23(20)31-11-14(12-31)10-26-36(3,33)34)35-16-7-5-15-6-8-18(13(2)32)27-19(15)9-16/h5-9,14,26,32H,2,4,10-12H2,1,3H3,(H,28,29,30).

What are the key properties of N-[[1-[5-chloro-6-ethyl-2-[2-(1-hydroxyethenyl)quinolin-7-yl]sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide?

N-[[1-[5-chloro-6-ethyl-2-[2-(1-hydroxyethenyl)quinolin-7-yl]sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide has a molecular weight of 545.09 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[5-chloro-6-ethyl-2-[2-(1-hydroxyethenyl)quinolin-7-yl]sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 126551120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).