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

C95H102Cl3N23S4 — CID 159841584

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

9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-ethyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[(2,4-dimethyl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-cyclopropyl-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 159841584) has the molecular formula C95H102Cl3N23S4 and a molecular weight of 1800.65 g/mol. Its IUPAC name is 9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-ethyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[(2,4-dimethyl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-cyclopropyl-2-[[5-[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-[[5-[3-(dimethylamino)propyl]-2-ethyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[(2,4-dimethyl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-cyclopropyl-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• PubChem CID: 159841584
• Molecular Formula: C95H102Cl3N23S4
• Molecular Weight: 1800.65 g/mol
• Exact Mass: 1797.66
• IUPAC Name: 9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-ethyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[(2,4-dimethyl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-cyclopropyl-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• SMILES: CCc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.Cc1ccnc(C)c1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.Cc1nc(CCC2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.Cc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(C3CC3)cc1NC(=S)C2
• InChI: InChI=1S/C26H29ClN6S.C26H30N6S.C24H27ClN6S.C19H16ClN5S/c1-16-22(8-6-20(29-16)5-3-17-9-11-33(2)12-10-17)31-26-28-15-18-13-24(34)30-23-14-19(27)4-7-21(23)25(18)32-26;1-16-22(11-17(14-27-16)5-4-10-32(2)3)30-26-28-15-20-13-24(33)29-23-12-19(18-6-7-18)8-9-21(23)25(20)31-26;1-4-19-21(10-15(13-26-19)6-5-9-31(2)3)29-24-27-14-16-11-22(32)28-20-12-17(25)7-8-18(20)23(16)30-24;1-10-5-6-21-11(2)17(10)24-19-22-9-12-7-16(26)23-15-8-13(20)3-4-14(15)18(12)25-19/h4,6-8,14-15,17H,3,5,9-13H2,1-2H3,(H,30,34)(H,28,31,32);8-9,11-12,14-15,18H,4-7,10,13H2,1-3H3,(H,29,33)(H,28,30,31);7-8,10,12-14H,4-6,9,11H2,1-3H3,(H,28,32)(H,27,29,30);3-6,8-9H,7H2,1-2H3,(H,23,26)(H,22,24,25)
• InChIKey: NOSYYTWIHKAONN-UHFFFAOYSA-N
• XLogP: 21.21
• TPSA: 260.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1800.65
LogP ≤ 5	21.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

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-[3-(dimethylamino)propyl]-2-ethyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[(2,4-dimethyl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-cyclopropyl-2-[[5-[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-[[5-[3-(dimethylamino)propyl]-2-ethyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[(2,4-dimethyl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-cyclopropyl-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 159841584) is 9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-ethyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[(2,4-dimethyl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-cyclopropyl-2-[[5-[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-[[5-[3-(dimethylamino)propyl]-2-ethyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[(2,4-dimethyl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-cyclopropyl-2-[[5-[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-[[5-[3-(dimethylamino)propyl]-2-ethyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[(2,4-dimethyl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-cyclopropyl-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is CCc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.Cc1ccnc(C)c1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.Cc1nc(CCC2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.Cc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(C3CC3)cc1NC(=S)C2.

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

The InChIKey is NOSYYTWIHKAONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6S.C26H30N6S.C24H27ClN6S.C19H16ClN5S/c1-16-22(8-6-20(29-16)5-3-17-9-11-33(2)12-10-17)31-26-28-15-18-13-24(34)30-23-14-19(27)4-7-21(23)25(18)32-26;1-16-22(11-17(14-27-16)5-4-10-32(2)3)30-26-28-15-20-13-24(33)29-23-12-19(18-6-7-18)8-9-21(23)25(20)31-26;1-4-19-21(10-15(13-26-19)6-5-9-31(2)3)29-24-27-14-16-11-22(32)28-20-12-17(25)7-8-18(20)23(16)30-24;1-10-5-6-21-11(2)17(10)24-19-22-9-12-7-16(26)23-15-8-13(20)3-4-14(15)18(12)25-19/h4,6-8,14-15,17H,3,5,9-13H2,1-2H3,(H,30,34)(H,28,31,32);8-9,11-12,14-15,18H,4-7,10,13H2,1-3H3,(H,29,33)(H,28,30,31);7-8,10,12-14H,4-6,9,11H2,1-3H3,(H,28,32)(H,27,29,30);3-6,8-9H,7H2,1-2H3,(H,23,26)(H,22,24,25).

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

9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-ethyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[(2,4-dimethyl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-cyclopropyl-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 1800.65 g/mol, XLogP of 21.21, 21 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-2-[[5-[3-(dimethylamino)propyl]-2-ethyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[(2,4-dimethyl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-[2-(1-methylpiperidin-4-yl)ethyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-cyclopropyl-2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 159841584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).