(4-piperazin-1-ylphenyl) 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate

C34H41N11O5 — CID 138718817

About (4-piperazin-1-ylphenyl) 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate

(4-piperazin-1-ylphenyl) 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate (PubChem CID 138718817) has the molecular formula C34H41N11O5 and a molecular weight of 683.77 g/mol. Its IUPAC name is (4-piperazin-1-ylphenyl) 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: (4-piperazin-1-ylphenyl) 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate
• PubChem CID: 138718817
• Molecular Formula: C34H41N11O5
• Molecular Weight: 683.77 g/mol
• Exact Mass: 683.33
• IUPAC Name: (4-piperazin-1-ylphenyl) 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate
• SMILES: COc1c(OCCCN2CCN(C(=O)Oc3ccc(N4CCNCC4)cc3)CC2)ccc2c3n(/c(=N/C(=O)c4cnc(N)nc4)nc12)CCN3
• InChI: InChI=1S/C34H41N11O5/c1-48-29-27(8-7-26-28(29)40-33(45-15-11-37-30(26)45)41-31(46)23-21-38-32(35)39-22-23)49-20-2-12-42-16-18-44(19-17-42)34(47)50-25-5-3-24(4-6-25)43-13-9-36-10-14-43/h3-8,21-22,36-37H,2,9-20H2,1H3,(H2,35,38,39)/b41-33+
• InChIKey: XBPBPOKLSQYGDN-ZSJGZSGZSA-N
• XLogP: 1.58
• TPSA: 177.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.77
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-piperazin-1-ylphenyl) 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate?

The IUPAC name of (4-piperazin-1-ylphenyl) 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate (CID 138718817) is (4-piperazin-1-ylphenyl) 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate.

What is the SMILES notation for (4-piperazin-1-ylphenyl) 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate?

The canonical SMILES for (4-piperazin-1-ylphenyl) 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate is COc1c(OCCCN2CCN(C(=O)Oc3ccc(N4CCNCC4)cc3)CC2)ccc2c3n(/c(=N/C(=O)c4cnc(N)nc4)nc12)CCN3.

What is the InChIKey of (4-piperazin-1-ylphenyl) 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate?

The InChIKey is XBPBPOKLSQYGDN-ZSJGZSGZSA-N. The full InChI is InChI=1S/C34H41N11O5/c1-48-29-27(8-7-26-28(29)40-33(45-15-11-37-30(26)45)41-31(46)23-21-38-32(35)39-22-23)49-20-2-12-42-16-18-44(19-17-42)34(47)50-25-5-3-24(4-6-25)43-13-9-36-10-14-43/h3-8,21-22,36-37H,2,9-20H2,1H3,(H2,35,38,39)/b41-33+.

What are the key properties of (4-piperazin-1-ylphenyl) 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate?

(4-piperazin-1-ylphenyl) 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate has a molecular weight of 683.77 g/mol, XLogP of 1.58, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-piperazin-1-ylphenyl) 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 138718817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).