9-chloro-10-[3-(methylamino)propyl]-2-(pyridin-3-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

C21H21ClN6S — CID 91058335

About 9-chloro-10-[3-(methylamino)propyl]-2-(pyridin-3-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

9-chloro-10-[3-(methylamino)propyl]-2-(pyridin-3-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 91058335) has the molecular formula C21H21ClN6S and a molecular weight of 424.96 g/mol. Its IUPAC name is 9-chloro-10-[3-(methylamino)propyl]-2-(pyridin-3-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

• Compound Name: 9-chloro-10-[3-(methylamino)propyl]-2-(pyridin-3-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• PubChem CID: 91058335
• Molecular Formula: C21H21ClN6S
• Molecular Weight: 424.96 g/mol
• Exact Mass: 424.12
• IUPAC Name: 9-chloro-10-[3-(methylamino)propyl]-2-(pyridin-3-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• SMILES: CNCCCc1cc2c(cc1Cl)NC(=S)Cc1cnc(Nc3cccnc3)nc1-2
• InChI: InChI=1S/C21H21ClN6S/c1-23-6-2-4-13-8-16-18(10-17(13)22)27-19(29)9-14-11-25-21(28-20(14)16)26-15-5-3-7-24-12-15/h3,5,7-8,10-12,23H,2,4,6,9H2,1H3,(H,27,29)(H,25,26,28)
• InChIKey: OTPOOGDOLSFUPQ-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 74.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.96
LogP ≤ 5	4.38
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-10-[3-(methylamino)propyl]-2-(pyridin-3-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The IUPAC name of 9-chloro-10-[3-(methylamino)propyl]-2-(pyridin-3-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 91058335) is 9-chloro-10-[3-(methylamino)propyl]-2-(pyridin-3-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

What is the SMILES notation for 9-chloro-10-[3-(methylamino)propyl]-2-(pyridin-3-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The canonical SMILES for 9-chloro-10-[3-(methylamino)propyl]-2-(pyridin-3-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is CNCCCc1cc2c(cc1Cl)NC(=S)Cc1cnc(Nc3cccnc3)nc1-2.

What is the InChIKey of 9-chloro-10-[3-(methylamino)propyl]-2-(pyridin-3-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The InChIKey is OTPOOGDOLSFUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6S/c1-23-6-2-4-13-8-16-18(10-17(13)22)27-19(29)9-14-11-25-21(28-20(14)16)26-15-5-3-7-24-12-15/h3,5,7-8,10-12,23H,2,4,6,9H2,1H3,(H,27,29)(H,25,26,28).

What are the key properties of 9-chloro-10-[3-(methylamino)propyl]-2-(pyridin-3-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

9-chloro-10-[3-(methylamino)propyl]-2-(pyridin-3-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 424.96 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-10-[3-(methylamino)propyl]-2-(pyridin-3-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 91058335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).