7-(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-yl)hept-5-en-3-amine

C25H29ClN4OS — CID 123894022

About 7-(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-yl)hept-5-en-3-amine

7-(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-yl)hept-5-en-3-amine (PubChem CID 123894022) has the molecular formula C25H29ClN4OS and a molecular weight of 469.05 g/mol. Its IUPAC name is 7-(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-yl)hept-5-en-3-amine.

Molecular Properties

• Compound Name: 7-(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-yl)hept-5-en-3-amine
• PubChem CID: 123894022
• Molecular Formula: C25H29ClN4OS
• Molecular Weight: 469.05 g/mol
• Exact Mass: 468.18
• IUPAC Name: 7-(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-yl)hept-5-en-3-amine
• SMILES: CCC1=C(Cl)c2c(CC=CCC(N)CC)nc(Sc3cnc4ccoc4c3)nc2CCC1
• InChI: InChI=1S/C25H29ClN4OS/c1-3-16-8-7-11-21-23(24(16)26)20(10-6-5-9-17(27)4-2)29-25(30-21)32-18-14-22-19(28-15-18)12-13-31-22/h5-6,12-15,17H,3-4,7-11,27H2,1-2H3
• InChIKey: UQMIKKXTBKCYSC-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 77.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.05
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-yl)hept-5-en-3-amine?

The IUPAC name of 7-(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-yl)hept-5-en-3-amine (CID 123894022) is 7-(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-yl)hept-5-en-3-amine.

What is the SMILES notation for 7-(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-yl)hept-5-en-3-amine?

The canonical SMILES for 7-(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-yl)hept-5-en-3-amine is CCC1=C(Cl)c2c(CC=CCC(N)CC)nc(Sc3cnc4ccoc4c3)nc2CCC1.

What is the InChIKey of 7-(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-yl)hept-5-en-3-amine?

The InChIKey is UQMIKKXTBKCYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4OS/c1-3-16-8-7-11-21-23(24(16)26)20(10-6-5-9-17(27)4-2)29-25(30-21)32-18-14-22-19(28-15-18)12-13-31-22/h5-6,12-15,17H,3-4,7-11,27H2,1-2H3.

What are the key properties of 7-(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-yl)hept-5-en-3-amine?

7-(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-yl)hept-5-en-3-amine has a molecular weight of 469.05 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-8,9-dihydro-7H-cyclohepta[d]pyrimidin-4-yl)hept-5-en-3-amine is sourced from PubChem (CID 123894022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).