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

C22H21ClN6S — CID 58476656

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

9-chloro-2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 58476656) has the molecular formula C22H21ClN6S and a molecular weight of 436.97 g/mol. Its IUPAC name is 9-chloro-2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

• Compound Name: 9-chloro-2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• PubChem CID: 58476656
• Molecular Formula: C22H21ClN6S
• Molecular Weight: 436.97 g/mol
• Exact Mass: 436.12
• IUPAC Name: 9-chloro-2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• SMILES: Cc1nc(N2CCCC2)ccc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
• InChI: InChI=1S/C22H21ClN6S/c1-13-17(6-7-19(25-13)29-8-2-3-9-29)27-22-24-12-14-10-20(30)26-18-11-15(23)4-5-16(18)21(14)28-22/h4-7,11-12H,2-3,8-10H2,1H3,(H,26,30)(H,24,27,28)
• InChIKey: DLUXHUIBNORFKV-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 65.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.97
LogP ≤ 5	5.14
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-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The IUPAC name of 9-chloro-2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 58476656) is 9-chloro-2-[(2-methyl-6-pyrrolidin-1-yl-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-pyrrolidin-1-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The canonical SMILES for 9-chloro-2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is Cc1nc(N2CCCC2)ccc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.

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

The InChIKey is DLUXHUIBNORFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6S/c1-13-17(6-7-19(25-13)29-8-2-3-9-29)27-22-24-12-14-10-20(30)26-18-11-15(23)4-5-16(18)21(14)28-22/h4-7,11-12H,2-3,8-10H2,1H3,(H,26,30)(H,24,27,28).

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

9-chloro-2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 436.97 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 58476656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).