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

C23H25ClN6S — CID 58476614

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

9-chloro-2-[[6-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 58476614) has the molecular formula C23H25ClN6S and a molecular weight of 453.02 g/mol. Its IUPAC name is 9-chloro-2-[[6-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

• Compound Name: 9-chloro-2-[[6-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• PubChem CID: 58476614
• Molecular Formula: C23H25ClN6S
• Molecular Weight: 453.02 g/mol
• Exact Mass: 452.15
• IUPAC Name: 9-chloro-2-[[6-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• SMILES: Cc1nc(CCCN(C)C)ccc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
• InChI: InChI=1S/C23H25ClN6S/c1-14-19(9-7-17(26-14)5-4-10-30(2)3)28-23-25-13-15-11-21(31)27-20-12-16(24)6-8-18(20)22(15)29-23/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,27,31)(H,25,28,29)
• InChIKey: CPKGHQZECSEEQY-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 65.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.02
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
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-[[6-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The IUPAC name of 9-chloro-2-[[6-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 58476614) is 9-chloro-2-[[6-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

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

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

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

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

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

9-chloro-2-[[6-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 453.02 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-2-[[6-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 58476614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).