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

C94H98ClF6N25OS4 — CID 159903590

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

9-chloro-2-[[2-methyl-6-[methyl-(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methoxy-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-3-pyridinyl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 159903590) has the molecular formula C94H98ClF6N25OS4 and a molecular weight of 1871.70 g/mol. Its IUPAC name is 9-chloro-2-[[2-methyl-6-[methyl-(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methoxy-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-3-pyridinyl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

• Compound Name: 9-chloro-2-[[2-methyl-6-[methyl-(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methoxy-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-3-pyridinyl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• PubChem CID: 159903590
• Molecular Formula: C94H98ClF6N25OS4
• Molecular Weight: 1871.70 g/mol
• Exact Mass: 1869.69
• IUPAC Name: 9-chloro-2-[[2-methyl-6-[methyl-(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methoxy-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-3-pyridinyl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• SMILES: CCN1CCN(c2cnc(C)c(Nc3ncc4c(n3)-c3ccc(C(F)(F)F)cc3NC(=S)C4)c2)C[C@@H]1C.COc1ccc2c(c1)NC(=S)Cc1cnc(Nc3cc(CCCN(C)C)cnc3C)nc1-2.Cc1ccc(Nc2ncc3c(n2)-c2ccc(C(F)(F)F)cc2NC(=S)C3)c(C)n1.Cc1nc(N(C)C2CCN(C)C2)ccc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
• InChI: InChI=1S/C26H28F3N7S.C24H26ClN7S.C24H28N6OS.C20H16F3N5S/c1-4-35-7-8-36(14-15(35)2)19-11-21(16(3)30-13-19)33-25-31-12-17-9-23(37)32-22-10-18(26(27,28)29)5-6-20(22)24(17)34-25;1-14-19(6-7-21(27-14)32(3)17-8-9-31(2)13-17)29-24-26-12-15-10-22(33)28-20-11-16(25)4-5-18(20)23(15)30-24;1-15-20(10-16(13-25-15)6-5-9-30(2)3)28-24-26-14-17-11-22(32)27-21-12-18(31-4)7-8-19(21)23(17)29-24;1-10-3-6-15(11(2)25-10)27-19-24-9-12-7-17(29)26-16-8-13(20(21,22)23)4-5-14(16)18(12)28-19/h5-6,10-13,15H,4,7-9,14H2,1-3H3,(H,32,37)(H,31,33,34);4-7,11-12,17H,8-10,13H2,1-3H3,(H,28,33)(H,26,29,30);7-8,10,12-14H,5-6,9,11H2,1-4H3,(H,27,32)(H,26,28,29);3-6,8-9H,7H2,1-2H3,(H,26,29)(H,24,27,28)/t15-;;;/m0.../s1
• InChIKey: NWGVVROMOCUOQN-CFZZCFLMSA-N
• XLogP: 19.72
• TPSA: 276.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1871.70
LogP ≤ 5	19.72
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-[[2-methyl-6-[methyl-(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methoxy-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-3-pyridinyl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The IUPAC name of 9-chloro-2-[[2-methyl-6-[methyl-(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methoxy-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-3-pyridinyl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 159903590) is 9-chloro-2-[[2-methyl-6-[methyl-(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methoxy-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-3-pyridinyl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

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

The canonical SMILES for 9-chloro-2-[[2-methyl-6-[methyl-(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methoxy-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-3-pyridinyl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is CCN1CCN(c2cnc(C)c(Nc3ncc4c(n3)-c3ccc(C(F)(F)F)cc3NC(=S)C4)c2)C[C@@H]1C.COc1ccc2c(c1)NC(=S)Cc1cnc(Nc3cc(CCCN(C)C)cnc3C)nc1-2.Cc1ccc(Nc2ncc3c(n2)-c2ccc(C(F)(F)F)cc2NC(=S)C3)c(C)n1.Cc1nc(N(C)C2CCN(C)C2)ccc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.

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

The InChIKey is NWGVVROMOCUOQN-CFZZCFLMSA-N. The full InChI is InChI=1S/C26H28F3N7S.C24H26ClN7S.C24H28N6OS.C20H16F3N5S/c1-4-35-7-8-36(14-15(35)2)19-11-21(16(3)30-13-19)33-25-31-12-17-9-23(37)32-22-10-18(26(27,28)29)5-6-20(22)24(17)34-25;1-14-19(6-7-21(27-14)32(3)17-8-9-31(2)13-17)29-24-26-12-15-10-22(33)28-20-11-16(25)4-5-18(20)23(15)30-24;1-15-20(10-16(13-25-15)6-5-9-30(2)3)28-24-26-14-17-11-22(32)27-21-12-18(31-4)7-8-19(21)23(17)29-24;1-10-3-6-15(11(2)25-10)27-19-24-9-12-7-17(29)26-16-8-13(20(21,22)23)4-5-14(16)18(12)28-19/h5-6,10-13,15H,4,7-9,14H2,1-3H3,(H,32,37)(H,31,33,34);4-7,11-12,17H,8-10,13H2,1-3H3,(H,28,33)(H,26,29,30);7-8,10,12-14H,5-6,9,11H2,1-4H3,(H,27,32)(H,26,28,29);3-6,8-9H,7H2,1-2H3,(H,26,29)(H,24,27,28)/t15-;;;/m0.../s1.

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

9-chloro-2-[[2-methyl-6-[methyl-(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methoxy-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-3-pyridinyl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 1871.70 g/mol, XLogP of 19.72, 17 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-2-[[2-methyl-6-[methyl-(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-9-methoxy-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-3-pyridinyl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[[5-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-2-methyl-3-pyridinyl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 159903590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).