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

C98H111Cl3N26OS4 — CID 160553505

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

9-chloro-2-[[6-[3-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[3-(dimethylamino)propyl]-6-methoxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 160553505) has the molecular formula C98H111Cl3N26OS4 and a molecular weight of 1903.77 g/mol. Its IUPAC name is 9-chloro-2-[[6-[3-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[3-(dimethylamino)propyl]-6-methoxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

• Compound Name: 9-chloro-2-[[6-[3-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[3-(dimethylamino)propyl]-6-methoxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• PubChem CID: 160553505
• Molecular Formula: C98H111Cl3N26OS4
• Molecular Weight: 1903.77 g/mol
• Exact Mass: 1900.74
• IUPAC Name: 9-chloro-2-[[6-[3-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[3-(dimethylamino)propyl]-6-methoxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• SMILES: CCc1ccc2c(c1)NC(=S)Cc1cnc(Nc3cc(CCCN(C)C)cnc3C)nc1-2.COc1ncc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)cc1CCCN(C)C.Cc1nc(N2CCCC(N(C)C)C2)ccc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.Cc1ncc(CCN2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
• InChI: InChI=1S/2C25H28ClN7S.C25H30N6S.C23H25ClN6OS/c1-15-20(8-9-22(28-15)33-10-4-5-18(14-33)32(2)3)30-25-27-13-16-11-23(34)29-21-12-17(26)6-7-19(21)24(16)31-25;1-16-21(11-17(14-27-16)5-6-33-9-7-32(2)8-10-33)30-25-28-15-18-12-23(34)29-22-13-19(26)3-4-20(22)24(18)31-25;1-5-17-8-9-20-22(11-17)28-23(32)13-19-15-27-25(30-24(19)20)29-21-12-18(14-26-16(21)2)7-6-10-31(3)4;1-30(2)8-4-5-14-9-17(13-25-22(14)31-3)27-23-26-12-15-10-20(32)28-19-11-16(24)6-7-18(19)21(15)29-23/h6-9,12-13,18H,4-5,10-11,14H2,1-3H3,(H,29,34)(H,27,30,31);3-4,11,13-15H,5-10,12H2,1-2H3,(H,29,34)(H,28,30,31);8-9,11-12,14-15H,5-7,10,13H2,1-4H3,(H,28,32)(H,27,29,30);6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,28,32)(H,26,27,29)
• InChIKey: QYJLWJPWQRRRLQ-UHFFFAOYSA-N
• XLogP: 19.08
• TPSA: 279.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1903.77
LogP ≤ 5	19.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

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)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[3-(dimethylamino)propyl]-6-methoxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The IUPAC name of 9-chloro-2-[[6-[3-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[3-(dimethylamino)propyl]-6-methoxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 160553505) is 9-chloro-2-[[6-[3-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[3-(dimethylamino)propyl]-6-methoxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

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

The canonical SMILES for 9-chloro-2-[[6-[3-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[3-(dimethylamino)propyl]-6-methoxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is CCc1ccc2c(c1)NC(=S)Cc1cnc(Nc3cc(CCCN(C)C)cnc3C)nc1-2.COc1ncc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)cc1CCCN(C)C.Cc1nc(N2CCCC(N(C)C)C2)ccc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.Cc1ncc(CCN2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.

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

The InChIKey is QYJLWJPWQRRRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H28ClN7S.C25H30N6S.C23H25ClN6OS/c1-15-20(8-9-22(28-15)33-10-4-5-18(14-33)32(2)3)30-25-27-13-16-11-23(34)29-21-12-17(26)6-7-19(21)24(16)31-25;1-16-21(11-17(14-27-16)5-6-33-9-7-32(2)8-10-33)30-25-28-15-18-12-23(34)29-22-13-19(26)3-4-20(22)24(18)31-25;1-5-17-8-9-20-22(11-17)28-23(32)13-19-15-27-25(30-24(19)20)29-21-12-18(14-26-16(21)2)7-6-10-31(3)4;1-30(2)8-4-5-14-9-17(13-25-22(14)31-3)27-23-26-12-15-10-20(32)28-19-11-16(24)6-7-18(19)21(15)29-23/h6-9,12-13,18H,4-5,10-11,14H2,1-3H3,(H,29,34)(H,27,30,31);3-4,11,13-15H,5-10,12H2,1-2H3,(H,29,34)(H,28,30,31);8-9,11-12,14-15H,5-7,10,13H2,1-4H3,(H,28,32)(H,27,29,30);6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,28,32)(H,26,27,29).

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

9-chloro-2-[[6-[3-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[3-(dimethylamino)propyl]-6-methoxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 1903.77 g/mol, XLogP of 19.08, 23 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-2-[[6-[3-(dimethylamino)piperidin-1-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[3-(dimethylamino)propyl]-6-methoxy-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 160553505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).