9-chloro-2-[[6-[4-(dimethylamino)butyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-(2-morpholin-4-ylethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

C98H109Cl2N25O2S4 — CID 158868563

About 9-chloro-2-[[6-[4-(dimethylamino)butyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-(2-morpholin-4-ylethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

9-chloro-2-[[6-[4-(dimethylamino)butyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-(2-morpholin-4-ylethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 158868563) has the molecular formula C98H109Cl2N25O2S4 and a molecular weight of 1868.30 g/mol. Its IUPAC name is 9-chloro-2-[[6-[4-(dimethylamino)butyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-(2-morpholin-4-ylethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

• Compound Name: 9-chloro-2-[[6-[4-(dimethylamino)butyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-(2-morpholin-4-ylethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• PubChem CID: 158868563
• Molecular Formula: C98H109Cl2N25O2S4
• Molecular Weight: 1868.30 g/mol
• Exact Mass: 1865.75
• IUPAC Name: 9-chloro-2-[[6-[4-(dimethylamino)butyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-(2-morpholin-4-ylethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• SMILES: Cc1ccc2c(c1)NC(=S)Cc1cnc(Nc3ccc(N(C)C4CCN(C)CC4)nc3C)nc1-2.Cc1ccc2c(c1)NC(=S)Cc1cnc(Nc3ccc(OC4CCN(C)CC4)nc3C)nc1-2.Cc1nc(CCCCN(C)C)ccc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.S=C1Cc2cnc(Nc3cncc(CCN4CCOCC4)c3)nc2-c2ccc(Cl)cc2N1
• InChI: InChI=1S/C26H31N7S.C25H28N6OS.C24H27ClN6S.C23H23ClN6OS/c1-16-5-6-20-22(13-16)29-24(34)14-18-15-27-26(31-25(18)20)30-21-7-8-23(28-17(21)2)33(4)19-9-11-32(3)12-10-19;1-15-4-5-19-21(12-15)28-23(33)13-17-14-26-25(30-24(17)19)29-20-6-7-22(27-16(20)2)32-18-8-10-31(3)11-9-18;1-15-20(10-8-18(27-15)6-4-5-11-31(2)3)29-24-26-14-16-12-22(32)28-21-13-17(25)7-9-19(21)23(16)30-24;24-17-1-2-19-20(11-17)28-21(32)10-16-13-26-23(29-22(16)19)27-18-9-15(12-25-14-18)3-4-30-5-7-31-8-6-30/h5-8,13,15,19H,9-12,14H2,1-4H3,(H,29,34)(H,27,30,31);4-7,12,14,18H,8-11,13H2,1-3H3,(H,28,33)(H,26,29,30);7-10,13-14H,4-6,11-12H2,1-3H3,(H,28,32)(H,26,29,30);1-2,9,11-14H,3-8,10H2,(H,28,32)(H,26,27,29)
• InChIKey: JBOAYXRANNUWFM-UHFFFAOYSA-N
• XLogP: 18.92
• TPSA: 285.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1868.30
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

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-2-[[6-[4-(dimethylamino)butyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-(2-morpholin-4-ylethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The IUPAC name of 9-chloro-2-[[6-[4-(dimethylamino)butyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-(2-morpholin-4-ylethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 158868563) is 9-chloro-2-[[6-[4-(dimethylamino)butyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-(2-morpholin-4-ylethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

What is the SMILES notation for 9-chloro-2-[[6-[4-(dimethylamino)butyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-(2-morpholin-4-ylethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The canonical SMILES for 9-chloro-2-[[6-[4-(dimethylamino)butyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-(2-morpholin-4-ylethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is Cc1ccc2c(c1)NC(=S)Cc1cnc(Nc3ccc(N(C)C4CCN(C)CC4)nc3C)nc1-2.Cc1ccc2c(c1)NC(=S)Cc1cnc(Nc3ccc(OC4CCN(C)CC4)nc3C)nc1-2.Cc1nc(CCCCN(C)C)ccc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.S=C1Cc2cnc(Nc3cncc(CCN4CCOCC4)c3)nc2-c2ccc(Cl)cc2N1.

What is the InChIKey of 9-chloro-2-[[6-[4-(dimethylamino)butyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-(2-morpholin-4-ylethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The InChIKey is JBOAYXRANNUWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7S.C25H28N6OS.C24H27ClN6S.C23H23ClN6OS/c1-16-5-6-20-22(13-16)29-24(34)14-18-15-27-26(31-25(18)20)30-21-7-8-23(28-17(21)2)33(4)19-9-11-32(3)12-10-19;1-15-4-5-19-21(12-15)28-23(33)13-17-14-26-25(30-24(17)19)29-20-6-7-22(27-16(20)2)32-18-8-10-31(3)11-9-18;1-15-20(10-8-18(27-15)6-4-5-11-31(2)3)29-24-26-14-16-12-22(32)28-21-13-17(25)7-9-19(21)23(16)30-24;24-17-1-2-19-20(11-17)28-21(32)10-16-13-26-23(29-22(16)19)27-18-9-15(12-25-14-18)3-4-30-5-7-31-8-6-30/h5-8,13,15,19H,9-12,14H2,1-4H3,(H,29,34)(H,27,30,31);4-7,12,14,18H,8-11,13H2,1-3H3,(H,28,33)(H,26,29,30);7-10,13-14H,4-6,11-12H2,1-3H3,(H,28,32)(H,26,29,30);1-2,9,11-14H,3-8,10H2,(H,28,32)(H,26,27,29).

What are the key properties of 9-chloro-2-[[6-[4-(dimethylamino)butyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-(2-morpholin-4-ylethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

9-chloro-2-[[6-[4-(dimethylamino)butyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-(2-morpholin-4-ylethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 1868.30 g/mol, XLogP of 18.92, 20 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-2-[[6-[4-(dimethylamino)butyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-(2-morpholin-4-ylethyl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-methyl-2-[[2-methyl-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 158868563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).