N-[4-[[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]amino]phenyl]prop-2-enamide;N-[1-[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]piperidin-4-yl]prop-2-enamide;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-prop-2-enoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-[[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylamino]phenyl]prop-2-enamide

C116H120N28O13S4 — CID 162198521

About N-[4-[[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]amino]phenyl]prop-2-enamide;N-[1-[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]piperidin-4-yl]prop-2-enamide;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-prop-2-enoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-[[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylamino]phenyl]prop-2-enamide

N-[4-[[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]amino]phenyl]prop-2-enamide;N-[1-[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]piperidin-4-yl]prop-2-enamide;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-prop-2-enoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-[[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylamino]phenyl]prop-2-enamide (PubChem CID 162198521) has the molecular formula C116H120N28O13S4 and a molecular weight of 2242.69 g/mol. Its IUPAC name is N-[4-[[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]amino]phenyl]prop-2-enamide;N-[1-[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]piperidin-4-yl]prop-2-enamide;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-prop-2-enoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-[[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylamino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]amino]phenyl]prop-2-enamide;N-[1-[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]piperidin-4-yl]prop-2-enamide;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-prop-2-enoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-[[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylamino]phenyl]prop-2-enamide
• PubChem CID: 162198521
• Molecular Formula: C116H120N28O13S4
• Molecular Weight: 2242.69 g/mol
• Exact Mass: 2240.85
• IUPAC Name: N-[4-[[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]amino]phenyl]prop-2-enamide;N-[1-[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]piperidin-4-yl]prop-2-enamide;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-prop-2-enoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-[[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylamino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)N1CCN(S(=C)(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)c2)CC1.C=CC(=O)NC1CCN(S(=C)(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)c2)CC1.C=CC(=O)Nc1ccc(NS(=C)(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)c2)cc1.C=CC(=O)Nc1cccc(NS(=O)(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)c2)c1
• InChI: InChI=1S/C30H29N7O3S.C29H27N7O4S.C29H33N7O3S.C28H31N7O3S/c1-6-27(38)32-20-11-13-21(14-12-20)35-41(5,40)23-9-7-8-22(17-23)33-30-31-18-26-28(34-30)36(3)25-15-10-19(2)16-24(25)29(39)37(26)4;1-5-26(37)31-19-8-6-10-21(15-19)34-41(39,40)22-11-7-9-20(16-22)32-29-30-17-25-27(33-29)35(3)24-13-12-18(2)14-23(24)28(38)36(25)4;1-6-26(37)31-20-12-14-36(15-13-20)40(5,39)22-9-7-8-21(17-22)32-29-30-18-25-27(33-29)34(3)24-11-10-19(2)16-23(24)28(38)35(25)4;1-6-25(36)34-12-14-35(15-13-34)39(5,38)21-9-7-8-20(17-21)30-28-29-18-24-26(31-28)32(3)23-11-10-19(2)16-22(23)27(37)33(24)4/h6-18H,1,5H2,2-4H3,(H,32,38)(H,35,40)(H,31,33,34);5-17,34H,1H2,2-4H3,(H,31,37)(H,30,32,33);6-11,16-18,20H,1,5,12-15H2,2-4H3,(H,31,37)(H,30,32,33);6-11,16-18H,1,5,12-15H2,2-4H3,(H,29,30,31)
• InChIKey: ZRGQEACFBUOLQQ-UHFFFAOYSA-N
• XLogP: 16.78
• TPSA: 468.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2242.69
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]amino]phenyl]prop-2-enamide;N-[1-[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]piperidin-4-yl]prop-2-enamide;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-prop-2-enoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-[[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylamino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]amino]phenyl]prop-2-enamide;N-[1-[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]piperidin-4-yl]prop-2-enamide;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-prop-2-enoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-[[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylamino]phenyl]prop-2-enamide (CID 162198521) is N-[4-[[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]amino]phenyl]prop-2-enamide;N-[1-[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]piperidin-4-yl]prop-2-enamide;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-prop-2-enoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-[[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylamino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]amino]phenyl]prop-2-enamide;N-[1-[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]piperidin-4-yl]prop-2-enamide;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-prop-2-enoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-[[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylamino]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]amino]phenyl]prop-2-enamide;N-[1-[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]piperidin-4-yl]prop-2-enamide;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-prop-2-enoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-[[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylamino]phenyl]prop-2-enamide is C=CC(=O)N1CCN(S(=C)(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)c2)CC1.C=CC(=O)NC1CCN(S(=C)(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)c2)CC1.C=CC(=O)Nc1ccc(NS(=C)(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)c2)cc1.C=CC(=O)Nc1cccc(NS(=O)(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)c2)c1.

What is the InChIKey of N-[4-[[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]amino]phenyl]prop-2-enamide;N-[1-[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]piperidin-4-yl]prop-2-enamide;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-prop-2-enoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-[[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylamino]phenyl]prop-2-enamide?

The InChIKey is ZRGQEACFBUOLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O3S.C29H27N7O4S.C29H33N7O3S.C28H31N7O3S/c1-6-27(38)32-20-11-13-21(14-12-20)35-41(5,40)23-9-7-8-22(17-23)33-30-31-18-26-28(34-30)36(3)25-15-10-19(2)16-24(25)29(39)37(26)4;1-5-26(37)31-19-8-6-10-21(15-19)34-41(39,40)22-11-7-9-20(16-22)32-29-30-17-25-27(33-29)35(3)24-13-12-18(2)14-23(24)28(38)36(25)4;1-6-26(37)31-20-12-14-36(15-13-20)40(5,39)22-9-7-8-21(17-22)32-29-30-18-25-27(33-29)34(3)24-11-10-19(2)16-23(24)28(38)35(25)4;1-6-25(36)34-12-14-35(15-13-34)39(5,38)21-9-7-8-20(17-21)30-28-29-18-24-26(31-28)32(3)23-11-10-19(2)16-22(23)27(37)33(24)4/h6-18H,1,5H2,2-4H3,(H,32,38)(H,35,40)(H,31,33,34);5-17,34H,1H2,2-4H3,(H,31,37)(H,30,32,33);6-11,16-18,20H,1,5,12-15H2,2-4H3,(H,31,37)(H,30,32,33);6-11,16-18H,1,5,12-15H2,2-4H3,(H,29,30,31).

What are the key properties of N-[4-[[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]amino]phenyl]prop-2-enamide;N-[1-[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]piperidin-4-yl]prop-2-enamide;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-prop-2-enoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-[[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylamino]phenyl]prop-2-enamide?

N-[4-[[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]amino]phenyl]prop-2-enamide;N-[1-[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]piperidin-4-yl]prop-2-enamide;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-prop-2-enoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-[[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylamino]phenyl]prop-2-enamide has a molecular weight of 2242.69 g/mol, XLogP of 16.78, 25 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]amino]phenyl]prop-2-enamide;N-[1-[methylidene-oxo-[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]-λ6-sulfanyl]piperidin-4-yl]prop-2-enamide;5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-prop-2-enoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;N-[3-[[3-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 162198521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).