(3S)-1-[5-chloro-6-ethyl-2-(4-methoxy-1-oxidoquinolin-1-ium-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine

C22H23ClN6O2S — CID 126551219

About (3S)-1-[5-chloro-6-ethyl-2-(4-methoxy-1-oxidoquinolin-1-ium-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine

(3S)-1-[5-chloro-6-ethyl-2-(4-methoxy-1-oxidoquinolin-1-ium-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine (PubChem CID 126551219) has the molecular formula C22H23ClN6O2S and a molecular weight of 470.99 g/mol. Its IUPAC name is (3S)-1-[5-chloro-6-ethyl-2-(4-methoxy-1-oxidoquinolin-1-ium-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3S)-1-[5-chloro-6-ethyl-2-(4-methoxy-1-oxidoquinolin-1-ium-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
• PubChem CID: 126551219
• Molecular Formula: C22H23ClN6O2S
• Molecular Weight: 470.99 g/mol
• Exact Mass: 470.13
• IUPAC Name: (3S)-1-[5-chloro-6-ethyl-2-(4-methoxy-1-oxidoquinolin-1-ium-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
• SMILES: CCc1[nH]c2nc(Sc3ccc4c(OC)cc[n+]([O-])c4c3)nc(N3CC[C@H](N)C3)c2c1Cl
• InChI: InChI=1S/C22H23ClN6O2S/c1-3-15-19(23)18-20(25-15)26-22(27-21(18)28-8-6-12(24)11-28)32-13-4-5-14-16(10-13)29(30)9-7-17(14)31-2/h4-5,7,9-10,12H,3,6,8,11,24H2,1-2H3,(H,25,26,27)/t12-/m0/s1
• InChIKey: HWDWHDMBDJCVIU-LBPRGKRZSA-N
• XLogP: 3.66
• TPSA: 107.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.99
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-chloro-6-ethyl-2-(4-methoxy-1-oxidoquinolin-1-ium-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?

The IUPAC name of (3S)-1-[5-chloro-6-ethyl-2-(4-methoxy-1-oxidoquinolin-1-ium-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine (CID 126551219) is (3S)-1-[5-chloro-6-ethyl-2-(4-methoxy-1-oxidoquinolin-1-ium-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine.

What is the SMILES notation for (3S)-1-[5-chloro-6-ethyl-2-(4-methoxy-1-oxidoquinolin-1-ium-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?

The canonical SMILES for (3S)-1-[5-chloro-6-ethyl-2-(4-methoxy-1-oxidoquinolin-1-ium-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine is CCc1[nH]c2nc(Sc3ccc4c(OC)cc[n+]([O-])c4c3)nc(N3CC[C@H](N)C3)c2c1Cl.

What is the InChIKey of (3S)-1-[5-chloro-6-ethyl-2-(4-methoxy-1-oxidoquinolin-1-ium-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?

The InChIKey is HWDWHDMBDJCVIU-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H23ClN6O2S/c1-3-15-19(23)18-20(25-15)26-22(27-21(18)28-8-6-12(24)11-28)32-13-4-5-14-16(10-13)29(30)9-7-17(14)31-2/h4-5,7,9-10,12H,3,6,8,11,24H2,1-2H3,(H,25,26,27)/t12-/m0/s1.

What are the key properties of (3S)-1-[5-chloro-6-ethyl-2-(4-methoxy-1-oxidoquinolin-1-ium-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?

(3S)-1-[5-chloro-6-ethyl-2-(4-methoxy-1-oxidoquinolin-1-ium-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine has a molecular weight of 470.99 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[5-chloro-6-ethyl-2-(4-methoxy-1-oxidoquinolin-1-ium-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine is sourced from PubChem (CID 126551219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).