7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2,3-dihydropyridazino[4,5-b]quinoline-1,4-dione

C23H21ClN8O2S — CID 126562721

About 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2,3-dihydropyridazino[4,5-b]quinoline-1,4-dione

7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2,3-dihydropyridazino[4,5-b]quinoline-1,4-dione (PubChem CID 126562721) has the molecular formula C23H21ClN8O2S and a molecular weight of 509.00 g/mol. Its IUPAC name is 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2,3-dihydropyridazino[4,5-b]quinoline-1,4-dione.

Molecular Properties

• Compound Name: 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2,3-dihydropyridazino[4,5-b]quinoline-1,4-dione
• PubChem CID: 126562721
• Molecular Formula: C23H21ClN8O2S
• Molecular Weight: 509.00 g/mol
• Exact Mass: 508.12
• IUPAC Name: 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2,3-dihydropyridazino[4,5-b]quinoline-1,4-dione
• SMILES: CCc1[nH]c2nc(Sc3ccc4cc5c(=O)[nH][nH]c(=O)c5nc4c3)nc(N3CCC(N)C3)c2c1Cl
• InChI: InChI=1S/C23H21ClN8O2S/c1-2-14-17(24)16-19(27-14)28-23(29-20(16)32-6-5-11(25)9-32)35-12-4-3-10-7-13-18(26-15(10)8-12)22(34)31-30-21(13)33/h3-4,7-8,11H,2,5-6,9,25H2,1H3,(H,30,33)(H,31,34)(H,27,28,29)
• InChIKey: JZBCUWCYYNQFRO-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 149.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.00
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2,3-dihydropyridazino[4,5-b]quinoline-1,4-dione?

The IUPAC name of 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2,3-dihydropyridazino[4,5-b]quinoline-1,4-dione (CID 126562721) is 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2,3-dihydropyridazino[4,5-b]quinoline-1,4-dione.

What is the SMILES notation for 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2,3-dihydropyridazino[4,5-b]quinoline-1,4-dione?

The canonical SMILES for 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2,3-dihydropyridazino[4,5-b]quinoline-1,4-dione is CCc1[nH]c2nc(Sc3ccc4cc5c(=O)[nH][nH]c(=O)c5nc4c3)nc(N3CCC(N)C3)c2c1Cl.

What is the InChIKey of 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2,3-dihydropyridazino[4,5-b]quinoline-1,4-dione?

The InChIKey is JZBCUWCYYNQFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN8O2S/c1-2-14-17(24)16-19(27-14)28-23(29-20(16)32-6-5-11(25)9-32)35-12-4-3-10-7-13-18(26-15(10)8-12)22(34)31-30-21(13)33/h3-4,7-8,11H,2,5-6,9,25H2,1H3,(H,30,33)(H,31,34)(H,27,28,29).

What are the key properties of 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2,3-dihydropyridazino[4,5-b]quinoline-1,4-dione?

7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2,3-dihydropyridazino[4,5-b]quinoline-1,4-dione has a molecular weight of 509.00 g/mol, XLogP of 2.94, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2,3-dihydropyridazino[4,5-b]quinoline-1,4-dione is sourced from PubChem (CID 126562721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).