1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-[[4-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]urea

C49H57N11O6 — CID 167018759

About 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-[[4-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]urea

1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-[[4-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]urea (PubChem CID 167018759) has the molecular formula C49H57N11O6 and a molecular weight of 896.07 g/mol. Its IUPAC name is 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-[[4-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-[[4-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]urea
• PubChem CID: 167018759
• Molecular Formula: C49H57N11O6
• Molecular Weight: 896.07 g/mol
• Exact Mass: 895.45
• IUPAC Name: 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-[[4-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]urea
• SMILES: [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc(CN2CCN(C(=O)C3CCN(c4ccc(Nc5ncc6c(n5)N(C)c5ccccc5C(=O)N6C)c(OCC)c4)CC3)CC2)cc1
• InChI: InChI=1S/C49H57N11O6/c1-6-66-43-25-34(15-16-38(43)53-49-52-28-40-45(54-49)55(4)39-10-8-7-9-35(39)47(64)56(40)5)58-19-17-32(18-20-58)46(63)59-23-21-57(22-24-59)29-31-11-13-33(14-12-31)60(48(51)65)44(50)37-26-36(30(2)3)41(61)27-42(37)62/h7-16,25-28,30,32,50,61-62H,6,17-24,29H2,1-5H3,(H2,51,65)(H,52,53,54)/b50-44+
• InChIKey: ZNPKGTODYNKFMK-PBFCBGGQSA-N
• XLogP: 6.98
• TPSA: 208.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.07
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-[[4-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]urea?

The IUPAC name of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-[[4-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]urea (CID 167018759) is 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-[[4-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]urea.

What is the SMILES notation for 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-[[4-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]urea?

The canonical SMILES for 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-[[4-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]urea is [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc(CN2CCN(C(=O)C3CCN(c4ccc(Nc5ncc6c(n5)N(C)c5ccccc5C(=O)N6C)c(OCC)c4)CC3)CC2)cc1.

What is the InChIKey of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-[[4-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]urea?

The InChIKey is ZNPKGTODYNKFMK-PBFCBGGQSA-N. The full InChI is InChI=1S/C49H57N11O6/c1-6-66-43-25-34(15-16-38(43)53-49-52-28-40-45(54-49)55(4)39-10-8-7-9-35(39)47(64)56(40)5)58-19-17-32(18-20-58)46(63)59-23-21-57(22-24-59)29-31-11-13-33(14-12-31)60(48(51)65)44(50)37-26-36(30(2)3)41(61)27-42(37)62/h7-16,25-28,30,32,50,61-62H,6,17-24,29H2,1-5H3,(H2,51,65)(H,52,53,54)/b50-44+.

What are the key properties of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-[[4-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]urea?

1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-[[4-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]urea has a molecular weight of 896.07 g/mol, XLogP of 6.98, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[4-[[4-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]urea is sourced from PubChem (CID 167018759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).