9-chloro-2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

C24H25ClFN7S — CID 58476562

About 9-chloro-2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

9-chloro-2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 58476562) has the molecular formula C24H25ClFN7S and a molecular weight of 498.03 g/mol. Its IUPAC name is 9-chloro-2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

• Compound Name: 9-chloro-2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• PubChem CID: 58476562
• Molecular Formula: C24H25ClFN7S
• Molecular Weight: 498.03 g/mol
• Exact Mass: 497.16
• IUPAC Name: 9-chloro-2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• SMILES: Cc1ncc(N2CCN(CCF)CC2)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
• InChI: InChI=1S/C24H25ClFN7S/c1-15-20(12-18(14-27-15)33-8-6-32(5-4-26)7-9-33)30-24-28-13-16-10-22(34)29-21-11-17(25)2-3-19(21)23(16)31-24/h2-3,11-14H,4-10H2,1H3,(H,29,34)(H,28,30,31)
• InChIKey: WJUFNXIJTMDRNG-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 69.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.03
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The IUPAC name of 9-chloro-2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 58476562) is 9-chloro-2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

What is the SMILES notation for 9-chloro-2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The canonical SMILES for 9-chloro-2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is Cc1ncc(N2CCN(CCF)CC2)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.

What is the InChIKey of 9-chloro-2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The InChIKey is WJUFNXIJTMDRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN7S/c1-15-20(12-18(14-27-15)33-8-6-32(5-4-26)7-9-33)30-24-28-13-16-10-22(34)29-21-11-17(25)2-3-19(21)23(16)31-24/h2-3,11-14H,4-10H2,1H3,(H,29,34)(H,28,30,31).

What are the key properties of 9-chloro-2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

9-chloro-2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 498.03 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 58476562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).