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

C91H94Cl4N26S4 — CID 159952975

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

9-chloro-2-[[5-[2-(dimethylamino)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-5-(4-methylpiperazin-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 159952975) has the molecular formula C91H94Cl4N26S4 and a molecular weight of 1822.01 g/mol. Its IUPAC name is 9-chloro-2-[[5-[2-(dimethylamino)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-5-(4-methylpiperazin-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.

Molecular Properties

• Compound Name: 9-chloro-2-[[5-[2-(dimethylamino)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-5-(4-methylpiperazin-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: 159952975
• Molecular Formula: C91H94Cl4N26S4
• Molecular Weight: 1822.01 g/mol
• Exact Mass: 1818.58
• IUPAC Name: 9-chloro-2-[[5-[2-(dimethylamino)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-5-(4-methylpiperazin-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
• SMILES: CN(C)CCc1cncc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1.Cc1nc(N(C)C2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.Cc1nc(N2CCCC2)ccc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.Cc1ncc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
• InChI: InChI=1S/C25H28ClN7S.C23H24ClN7S.C22H21ClN6S.C21H21ClN6S/c1-15-20(6-7-22(28-15)33(3)18-8-10-32(2)11-9-18)30-25-27-14-16-12-23(34)29-21-13-17(26)4-5-19(21)24(16)31-25;1-14-19(11-17(13-25-14)31-7-5-30(2)6-8-31)28-23-26-12-15-9-21(32)27-20-10-16(24)3-4-18(20)22(15)29-23;1-13-17(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;1-28(2)6-5-13-7-16(12-23-10-13)25-21-24-11-14-8-19(29)26-18-9-15(22)3-4-17(18)20(14)27-21/h4-7,13-14,18H,8-12H2,1-3H3,(H,29,34)(H,27,30,31);3-4,10-13H,5-9H2,1-2H3,(H,27,32)(H,26,28,29);4-7,11-12H,2-3,8-10H2,1H3,(H,26,30)(H,24,27,28);3-4,7,9-12H,5-6,8H2,1-2H3,(H,26,29)(H,24,25,27)
• InChIKey: OCIROJGRTGYIFA-UHFFFAOYSA-N
• XLogP: 18.84
• TPSA: 270.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1822.01
LogP ≤ 5	18.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-chloro-2-[[5-[2-(dimethylamino)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-5-(4-methylpiperazin-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 (CID 159952975) is 9-chloro-2-[[5-[2-(dimethylamino)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-5-(4-methylpiperazin-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.

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

The canonical SMILES for 9-chloro-2-[[5-[2-(dimethylamino)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-5-(4-methylpiperazin-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 is CN(C)CCc1cncc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1.Cc1nc(N(C)C2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.Cc1nc(N2CCCC2)ccc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.Cc1ncc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.

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

The InChIKey is OCIROJGRTGYIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7S.C23H24ClN7S.C22H21ClN6S.C21H21ClN6S/c1-15-20(6-7-22(28-15)33(3)18-8-10-32(2)11-9-18)30-25-27-14-16-12-23(34)29-21-13-17(26)4-5-19(21)24(16)31-25;1-14-19(11-17(13-25-14)31-7-5-30(2)6-8-31)28-23-26-12-15-9-21(32)27-20-10-16(24)3-4-18(20)22(15)29-23;1-13-17(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;1-28(2)6-5-13-7-16(12-23-10-13)25-21-24-11-14-8-19(29)26-18-9-15(22)3-4-17(18)20(14)27-21/h4-7,13-14,18H,8-12H2,1-3H3,(H,29,34)(H,27,30,31);3-4,10-13H,5-9H2,1-2H3,(H,27,32)(H,26,28,29);4-7,11-12H,2-3,8-10H2,1H3,(H,26,30)(H,24,27,28);3-4,7,9-12H,5-6,8H2,1-2H3,(H,26,29)(H,24,25,27).

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

9-chloro-2-[[5-[2-(dimethylamino)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-5-(4-methylpiperazin-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 1822.01 g/mol, XLogP of 18.84, 15 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-2-[[5-[2-(dimethylamino)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-5-(4-methylpiperazin-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 is sourced from PubChem (CID 159952975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).