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

C24H25ClN6S — CID 58476644

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

9-chloro-2-[[2-methyl-6-(piperidin-4-ylmethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 58476644) has the molecular formula C24H25ClN6S and a molecular weight of 465.03 g/mol. Its IUPAC name is 9-chloro-2-[[2-methyl-6-(piperidin-4-ylmethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

• Compound Name: 9-chloro-2-[[2-methyl-6-(piperidin-4-ylmethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• PubChem CID: 58476644
• Molecular Formula: C24H25ClN6S
• Molecular Weight: 465.03 g/mol
• Exact Mass: 464.15
• IUPAC Name: 9-chloro-2-[[2-methyl-6-(piperidin-4-ylmethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• SMILES: Cc1nc(CC2CCNCC2)ccc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
• InChI: InChI=1S/C24H25ClN6S/c1-14-20(5-3-18(28-14)10-15-6-8-26-9-7-15)30-24-27-13-16-11-22(32)29-21-12-17(25)2-4-19(21)23(16)31-24/h2-5,12-13,15,26H,6-11H2,1H3,(H,29,32)(H,27,30,31)
• InChIKey: BRJVMRDHLXEVIA-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 74.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.03
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-chloro-2-[[2-methyl-6-(piperidin-4-ylmethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 58476644) is 9-chloro-2-[[2-methyl-6-(piperidin-4-ylmethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

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

The canonical SMILES for 9-chloro-2-[[2-methyl-6-(piperidin-4-ylmethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is Cc1nc(CC2CCNCC2)ccc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.

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

The InChIKey is BRJVMRDHLXEVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6S/c1-14-20(5-3-18(28-14)10-15-6-8-26-9-7-15)30-24-27-13-16-11-22(32)29-21-12-17(25)2-4-19(21)23(16)31-24/h2-5,12-13,15,26H,6-11H2,1H3,(H,29,32)(H,27,30,31).

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

9-chloro-2-[[2-methyl-6-(piperidin-4-ylmethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 465.03 g/mol, XLogP of 5.08, 4 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-6-(piperidin-4-ylmethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 58476644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).