2-[3-[ethyl-(4-hydroxypiperidin-1-yl)phosphoryl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;5,8,11-trimethyl-2-[3-(methylidene-oxo-piperazin-1-yl-λ6-sulfanyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[[3-(4-methylpiperidin-1-yl)sulfonyl-1-bicyclo[1.1.1]pentanyl]amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

C78H98N19O8PS2 — CID 160831759

About 2-[3-[ethyl-(4-hydroxypiperidin-1-yl)phosphoryl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;5,8,11-trimethyl-2-[3-(methylidene-oxo-piperazin-1-yl-λ6-sulfanyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[[3-(4-methylpiperidin-1-yl)sulfonyl-1-bicyclo[1.1.1]pentanyl]amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[3-[ethyl-(4-hydroxypiperidin-1-yl)phosphoryl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;5,8,11-trimethyl-2-[3-(methylidene-oxo-piperazin-1-yl-λ6-sulfanyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[[3-(4-methylpiperidin-1-yl)sulfonyl-1-bicyclo[1.1.1]pentanyl]amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 160831759) has the molecular formula C78H98N19O8PS2 and a molecular weight of 1524.87 g/mol. Its IUPAC name is 2-[3-[ethyl-(4-hydroxypiperidin-1-yl)phosphoryl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;5,8,11-trimethyl-2-[3-(methylidene-oxo-piperazin-1-yl-λ6-sulfanyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[[3-(4-methylpiperidin-1-yl)sulfonyl-1-bicyclo[1.1.1]pentanyl]amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 2-[3-[ethyl-(4-hydroxypiperidin-1-yl)phosphoryl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;5,8,11-trimethyl-2-[3-(methylidene-oxo-piperazin-1-yl-λ6-sulfanyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[[3-(4-methylpiperidin-1-yl)sulfonyl-1-bicyclo[1.1.1]pentanyl]amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
• PubChem CID: 160831759
• Molecular Formula: C78H98N19O8PS2
• Molecular Weight: 1524.87 g/mol
• Exact Mass: 1523.70
• IUPAC Name: 2-[3-[ethyl-(4-hydroxypiperidin-1-yl)phosphoryl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;5,8,11-trimethyl-2-[3-(methylidene-oxo-piperazin-1-yl-λ6-sulfanyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[[3-(4-methylpiperidin-1-yl)sulfonyl-1-bicyclo[1.1.1]pentanyl]amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
• SMILES: C.C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCNCC1.CCP(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCC(O)CC1.Cc1ccc2c(c1)C(=O)N(C)c1cnc(NC34CC(S(=O)(=O)N5CCC(C)CC5)(C3)C4)nc1N2C
• InChI: InChI=1S/C27H33N6O3P.C25H29N7O2S.C25H32N6O3S.CH4/c1-5-37(36,33-13-11-20(34)12-14-33)21-8-6-7-19(16-21)29-27-28-17-24-25(30-27)31(3)23-10-9-18(2)15-22(23)26(35)32(24)4;1-17-8-9-21-20(14-17)24(33)31(3)22-16-27-25(29-23(22)30(21)2)28-18-6-5-7-19(15-18)35(4,34)32-12-10-26-11-13-32;1-16-7-9-31(10-8-16)35(33,34)25-13-24(14-25,15-25)28-23-26-12-20-21(27-23)29(3)19-6-5-17(2)11-18(19)22(32)30(20)4;/h6-10,15-17,20,34H,5,11-14H2,1-4H3,(H,28,29,30);5-9,14-16,26H,4,10-13H2,1-3H3,(H,27,28,29);5-6,11-12,16H,7-10,13-15H2,1-4H3,(H,26,27,28);1H4
• InChIKey: SGWSAFHCOTWIJU-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 294.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1524.87
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[ethyl-(4-hydroxypiperidin-1-yl)phosphoryl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;5,8,11-trimethyl-2-[3-(methylidene-oxo-piperazin-1-yl-λ6-sulfanyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[[3-(4-methylpiperidin-1-yl)sulfonyl-1-bicyclo[1.1.1]pentanyl]amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?

The IUPAC name of 2-[3-[ethyl-(4-hydroxypiperidin-1-yl)phosphoryl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;5,8,11-trimethyl-2-[3-(methylidene-oxo-piperazin-1-yl-λ6-sulfanyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[[3-(4-methylpiperidin-1-yl)sulfonyl-1-bicyclo[1.1.1]pentanyl]amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 160831759) is 2-[3-[ethyl-(4-hydroxypiperidin-1-yl)phosphoryl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;5,8,11-trimethyl-2-[3-(methylidene-oxo-piperazin-1-yl-λ6-sulfanyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[[3-(4-methylpiperidin-1-yl)sulfonyl-1-bicyclo[1.1.1]pentanyl]amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 2-[3-[ethyl-(4-hydroxypiperidin-1-yl)phosphoryl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;5,8,11-trimethyl-2-[3-(methylidene-oxo-piperazin-1-yl-λ6-sulfanyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[[3-(4-methylpiperidin-1-yl)sulfonyl-1-bicyclo[1.1.1]pentanyl]amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?

The canonical SMILES for 2-[3-[ethyl-(4-hydroxypiperidin-1-yl)phosphoryl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;5,8,11-trimethyl-2-[3-(methylidene-oxo-piperazin-1-yl-λ6-sulfanyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[[3-(4-methylpiperidin-1-yl)sulfonyl-1-bicyclo[1.1.1]pentanyl]amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is C.C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCNCC1.CCP(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCC(O)CC1.Cc1ccc2c(c1)C(=O)N(C)c1cnc(NC34CC(S(=O)(=O)N5CCC(C)CC5)(C3)C4)nc1N2C.

What is the InChIKey of 2-[3-[ethyl-(4-hydroxypiperidin-1-yl)phosphoryl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;5,8,11-trimethyl-2-[3-(methylidene-oxo-piperazin-1-yl-λ6-sulfanyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[[3-(4-methylpiperidin-1-yl)sulfonyl-1-bicyclo[1.1.1]pentanyl]amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?

The InChIKey is SGWSAFHCOTWIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N6O3P.C25H29N7O2S.C25H32N6O3S.CH4/c1-5-37(36,33-13-11-20(34)12-14-33)21-8-6-7-19(16-21)29-27-28-17-24-25(30-27)31(3)23-10-9-18(2)15-22(23)26(35)32(24)4;1-17-8-9-21-20(14-17)24(33)31(3)22-16-27-25(29-23(22)30(21)2)28-18-6-5-7-19(15-18)35(4,34)32-12-10-26-11-13-32;1-16-7-9-31(10-8-16)35(33,34)25-13-24(14-25,15-25)28-23-26-12-20-21(27-23)29(3)19-6-5-17(2)11-18(19)22(32)30(20)4;/h6-10,15-17,20,34H,5,11-14H2,1-4H3,(H,28,29,30);5-9,14-16,26H,4,10-13H2,1-3H3,(H,27,28,29);5-6,11-12,16H,7-10,13-15H2,1-4H3,(H,26,27,28);1H4.

What are the key properties of 2-[3-[ethyl-(4-hydroxypiperidin-1-yl)phosphoryl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;5,8,11-trimethyl-2-[3-(methylidene-oxo-piperazin-1-yl-λ6-sulfanyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[[3-(4-methylpiperidin-1-yl)sulfonyl-1-bicyclo[1.1.1]pentanyl]amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?

2-[3-[ethyl-(4-hydroxypiperidin-1-yl)phosphoryl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;5,8,11-trimethyl-2-[3-(methylidene-oxo-piperazin-1-yl-λ6-sulfanyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[[3-(4-methylpiperidin-1-yl)sulfonyl-1-bicyclo[1.1.1]pentanyl]amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 1524.87 g/mol, XLogP of 10.98, 13 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[ethyl-(4-hydroxypiperidin-1-yl)phosphoryl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;methane;5,8,11-trimethyl-2-[3-(methylidene-oxo-piperazin-1-yl-λ6-sulfanyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one;5,8,11-trimethyl-2-[[3-(4-methylpiperidin-1-yl)sulfonyl-1-bicyclo[1.1.1]pentanyl]amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 160831759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).