2-[4-(4-ethylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(4-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C₁₁₈H₁₂₀F₃N₂₉O₈ — CID 158881860

About 2-[4-(4-ethylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(4-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-[4-(4-ethylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(4-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 158881860) has the molecular formula C₁₁₈H₁₂₀F₃N₂₉O₈ and a molecular weight of 2129.45 g/mol. Its IUPAC name is 2-[4-(4-ethylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(4-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

• Compound Name: 2-[4-(4-ethylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(4-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
• PubChem CID: 158881860
• Molecular Formula: C₁₁₈H₁₂₀F₃N₂₉O₈
• Molecular Weight: 2129.45 g/mol
• Exact Mass: 2127.98
• IUPAC Name: 2-[4-(4-ethylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(4-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
• SMILES: CCN1CCN(c2ccc(Nc3ncc4c(n3)-c3ccccc3NC(=O)C4)cc2)CC1.CN1CCN(C2CCN(c3ccc(Nc4ncc5c(n4)-c4ccccc4NC(=O)C5)cn3)CC2)CC1.O=C1Cc2cnc(Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)nc2-c2ccccc2N1.O=C1Cc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2-c2ccccc2N1.O=C1Cc2cnc(Nc3cccc(N4CCOCC4)c3)nc2-c2ccccc2N1
• InChI: InChI=1S/C27H32N8O.C24H26N6O.C23H20F3N5O2.2C22H21N5O2/c1-33-12-14-34(15-13-33)21-8-10-35(11-9-21)24-7-6-20(18-28-24)30-27-29-17-19-16-25(36)31-23-5-3-2-4-22(23)26(19)32-27;1-2-29-11-13-30(14-12-29)19-9-7-18(8-10-19)26-24-25-16-17-15-22(31)27-21-6-4-3-5-20(21)23(17)28-24;24-23(25,26)17-12-15(5-6-19(17)31-7-9-33-10-8-31)28-22-27-13-14-11-20(32)29-18-4-2-1-3-16(18)21(14)30-22;28-20-12-15-14-23-22(26-21(15)18-6-1-2-7-19(18)25-20)24-16-4-3-5-17(13-16)27-8-10-29-11-9-27;28-20-13-15-14-23-22(26-21(15)18-3-1-2-4-19(18)25-20)24-16-5-7-17(8-6-16)27-9-11-29-12-10-27/h2-7,17-18,21H,8-16H2,1H3,(H,31,36)(H,29,30,32);3-10,16H,2,11-15H2,1H3,(H,27,31)(H,25,26,28);1-6,12-13H,7-11H2,(H,29,32)(H,27,28,30);1-7,13-14H,8-12H2,(H,25,28)(H,23,24,26);1-8,14H,9-13H2,(H,25,28)(H,23,24,26)
• InChIKey: JDCYGWVLSCZPCH-UHFFFAOYSA-N
• XLogP: 17.19
• TPSA: 401.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 17
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2129.45
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(4-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The IUPAC name of 2-[4-(4-ethylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(4-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 158881860) is 2-[4-(4-ethylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(4-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

What is the SMILES notation for 2-[4-(4-ethylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(4-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The canonical SMILES for 2-[4-(4-ethylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(4-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is CCN1CCN(c2ccc(Nc3ncc4c(n3)-c3ccccc3NC(=O)C4)cc2)CC1.CN1CCN(C2CCN(c3ccc(Nc4ncc5c(n4)-c4ccccc4NC(=O)C5)cn3)CC2)CC1.O=C1Cc2cnc(Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)nc2-c2ccccc2N1.O=C1Cc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2-c2ccccc2N1.O=C1Cc2cnc(Nc3cccc(N4CCOCC4)c3)nc2-c2ccccc2N1.

What is the InChIKey of 2-[4-(4-ethylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(4-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The InChIKey is JDCYGWVLSCZPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O.C24H26N6O.C23H20F3N5O2.2C22H21N5O2/c1-33-12-14-34(15-13-33)21-8-10-35(11-9-21)24-7-6-20(18-28-24)30-27-29-17-19-16-25(36)31-23-5-3-2-4-22(23)26(19)32-27;1-2-29-11-13-30(14-12-29)19-9-7-18(8-10-19)26-24-25-16-17-15-22(31)27-21-6-4-3-5-20(21)23(17)28-24;24-23(25,26)17-12-15(5-6-19(17)31-7-9-33-10-8-31)28-22-27-13-14-11-20(32)29-18-4-2-1-3-16(18)21(14)30-22;28-20-12-15-14-23-22(26-21(15)18-6-1-2-7-19(18)25-20)24-16-4-3-5-17(13-16)27-8-10-29-11-9-27;28-20-13-15-14-23-22(26-21(15)18-3-1-2-4-19(18)25-20)24-16-5-7-17(8-6-16)27-9-11-29-12-10-27/h2-7,17-18,21H,8-16H2,1H3,(H,31,36)(H,29,30,32);3-10,16H,2,11-15H2,1H3,(H,27,31)(H,25,26,28);1-6,12-13H,7-11H2,(H,29,32)(H,27,28,30);1-7,13-14H,8-12H2,(H,25,28)(H,23,24,26);1-8,14H,9-13H2,(H,25,28)(H,23,24,26).

What are the key properties of 2-[4-(4-ethylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(4-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

2-[4-(4-ethylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(4-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 2129.45 g/mol, XLogP of 17.19, 17 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-ethylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(4-morpholin-4-ylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 158881860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158881860 — identifiers, structure, computed properties (public domain)

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