9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methoxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

C23H25ClN6OS — CID 46234064

About 9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methoxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methoxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 46234064) has the molecular formula C23H25ClN6OS and a molecular weight of 469.01 g/mol. Its IUPAC name is 9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methoxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

• Compound Name: 9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methoxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• PubChem CID: 46234064
• Molecular Formula: C23H25ClN6OS
• Molecular Weight: 469.01 g/mol
• Exact Mass: 468.15
• IUPAC Name: 9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methoxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• SMILES: COc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
• InChI: InChI=1S/C23H25ClN6OS/c1-30(2)8-4-5-14-9-19(22(31-3)25-12-14)28-23-26-13-15-10-20(32)27-18-11-16(24)6-7-17(18)21(15)29-23/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,27,32)(H,26,28,29)
• InChIKey: ZJQYIKOUAOAYOM-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 75.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.01
LogP ≤ 5	4.73
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-[3-(dimethylamino)propyl]-2-methoxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The IUPAC name of 9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methoxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 46234064) is 9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methoxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

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

The canonical SMILES for 9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methoxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is COc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.

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

The InChIKey is ZJQYIKOUAOAYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6OS/c1-30(2)8-4-5-14-9-19(22(31-3)25-12-14)28-23-26-13-15-10-20(32)27-18-11-16(24)6-7-17(18)21(15)29-23/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,27,32)(H,26,28,29).

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

9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methoxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 469.01 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-methoxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 46234064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).