9-chloro-10-[3-(dimethylamino)propyl]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

C98H103Cl3F4N26OS4 — CID 158164601

About 9-chloro-10-[3-(dimethylamino)propyl]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

9-chloro-10-[3-(dimethylamino)propyl]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 158164601) has the molecular formula C98H103Cl3F4N26OS4 and a molecular weight of 1971.70 g/mol. Its IUPAC name is 9-chloro-10-[3-(dimethylamino)propyl]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

• Compound Name: 9-chloro-10-[3-(dimethylamino)propyl]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• PubChem CID: 158164601
• Molecular Formula: C98H103Cl3F4N26OS4
• Molecular Weight: 1971.70 g/mol
• Exact Mass: 1968.67
• IUPAC Name: 9-chloro-10-[3-(dimethylamino)propyl]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• SMILES: Cc1nc(N2CCOCC2)ccc1Nc1ncc2c(n1)-c1cc(CCCN(C)C)c(Cl)cc1NC(=S)C2.Cc1nc(NC2CCNCC2)ccc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.Cc1nc2c(cc1Nc1ncc3c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C3)CN(C)CC2.Cc1ncc(C2CCN(CCF)CC2)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
• InChI: InChI=1S/C27H32ClN7OS.C25H26ClFN6S.C23H24ClN7S.C23H21F3N6S/c1-17-22(6-7-24(30-17)35-9-11-36-12-10-35)32-27-29-16-19-14-25(37)31-23-15-21(28)18(5-4-8-34(2)3)13-20(23)26(19)33-27;1-15-21(10-17(13-28-15)16-4-7-33(8-5-16)9-6-27)31-25-29-14-18-11-23(34)30-22-12-19(26)2-3-20(22)24(18)32-25;1-13-18(4-5-20(27-13)28-16-6-8-25-9-7-16)30-23-26-12-14-10-21(32)29-19-11-15(24)2-3-17(19)22(14)31-23;1-12-18(7-14-11-32(2)6-5-17(14)28-12)30-22-27-10-13-8-20(33)29-19-9-15(23(24,25)26)3-4-16(19)21(13)31-22/h6-7,13,15-16H,4-5,8-12,14H2,1-3H3,(H,31,37)(H,29,32,33);2-3,10,12-14,16H,4-9,11H2,1H3,(H,30,34)(H,29,31,32);2-5,11-12,16,25H,6-10H2,1H3,(H,27,28)(H,29,32)(H,26,30,31);3-4,7,9-10H,5-6,8,11H2,1-2H3,(H,29,33)(H,27,30,31)
• InChIKey: FWROCJHRKYUJAE-UHFFFAOYSA-N
• XLogP: 20.15
• TPSA: 297.17 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1971.70
LogP ≤ 5	20.15
H-Bond Donors ≤ 5	10
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-10-[3-(dimethylamino)propyl]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The IUPAC name of 9-chloro-10-[3-(dimethylamino)propyl]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 158164601) is 9-chloro-10-[3-(dimethylamino)propyl]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

What is the SMILES notation for 9-chloro-10-[3-(dimethylamino)propyl]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The canonical SMILES for 9-chloro-10-[3-(dimethylamino)propyl]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is Cc1nc(N2CCOCC2)ccc1Nc1ncc2c(n1)-c1cc(CCCN(C)C)c(Cl)cc1NC(=S)C2.Cc1nc(NC2CCNCC2)ccc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.Cc1nc2c(cc1Nc1ncc3c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C3)CN(C)CC2.Cc1ncc(C2CCN(CCF)CC2)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.

What is the InChIKey of 9-chloro-10-[3-(dimethylamino)propyl]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The InChIKey is FWROCJHRKYUJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7OS.C25H26ClFN6S.C23H24ClN7S.C23H21F3N6S/c1-17-22(6-7-24(30-17)35-9-11-36-12-10-35)32-27-29-16-19-14-25(37)31-23-15-21(28)18(5-4-8-34(2)3)13-20(23)26(19)33-27;1-15-21(10-17(13-28-15)16-4-7-33(8-5-16)9-6-27)31-25-29-14-18-11-23(34)30-22-12-19(26)2-3-20(22)24(18)32-25;1-13-18(4-5-20(27-13)28-16-6-8-25-9-7-16)30-23-26-12-14-10-21(32)29-19-11-15(24)2-3-17(19)22(14)31-23;1-12-18(7-14-11-32(2)6-5-17(14)28-12)30-22-27-10-13-8-20(33)29-19-9-15(23(24,25)26)3-4-16(19)21(13)31-22/h6-7,13,15-16H,4-5,8-12,14H2,1-3H3,(H,31,37)(H,29,32,33);2-3,10,12-14,16H,4-9,11H2,1H3,(H,30,34)(H,29,31,32);2-5,11-12,16,25H,6-10H2,1H3,(H,27,28)(H,29,32)(H,26,30,31);3-4,7,9-10H,5-6,8,11H2,1-2H3,(H,29,33)(H,27,30,31).

What are the key properties of 9-chloro-10-[3-(dimethylamino)propyl]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

9-chloro-10-[3-(dimethylamino)propyl]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 1971.70 g/mol, XLogP of 20.15, 18 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-10-[3-(dimethylamino)propyl]-2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[5-[1-(2-fluoroethyl)piperidin-4-yl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;9-chloro-2-[[2-methyl-6-(piperidin-4-ylamino)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione;2-[(2,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 158164601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).