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

C23H25ClN6S — CID 90730494

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

9-chloro-2-[[2-methyl-5-[4-(methylamino)butyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 90730494) has the molecular formula C23H25ClN6S and a molecular weight of 453.02 g/mol. Its IUPAC name is 9-chloro-2-[[2-methyl-5-[4-(methylamino)butyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

• Compound Name: 9-chloro-2-[[2-methyl-5-[4-(methylamino)butyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• PubChem CID: 90730494
• Molecular Formula: C23H25ClN6S
• Molecular Weight: 453.02 g/mol
• Exact Mass: 452.15
• IUPAC Name: 9-chloro-2-[[2-methyl-5-[4-(methylamino)butyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• SMILES: CNCCCCc1cnc(C)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
• InChI: InChI=1S/C23H25ClN6S/c1-14-19(9-15(12-26-14)5-3-4-8-25-2)29-23-27-13-16-10-21(31)28-20-11-17(24)6-7-18(20)22(16)30-23/h6-7,9,11-13,25H,3-5,8,10H2,1-2H3,(H,28,31)(H,27,29,30)
• InChIKey: OTYSQBUBAVMXPJ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 74.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.02
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-chloro-2-[[2-methyl-5-[4-(methylamino)butyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 90730494) is 9-chloro-2-[[2-methyl-5-[4-(methylamino)butyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

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

The canonical SMILES for 9-chloro-2-[[2-methyl-5-[4-(methylamino)butyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is CNCCCCc1cnc(C)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1.

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

The InChIKey is OTYSQBUBAVMXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6S/c1-14-19(9-15(12-26-14)5-3-4-8-25-2)29-23-27-13-16-10-21(31)28-20-11-17(24)6-7-18(20)22(16)30-23/h6-7,9,11-13,25H,3-5,8,10H2,1-2H3,(H,28,31)(H,27,29,30).

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

9-chloro-2-[[2-methyl-5-[4-(methylamino)butyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 453.02 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-2-[[2-methyl-5-[4-(methylamino)butyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 90730494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).