1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazine-2-carbaldehyde

C28H32ClN7O2 — CID 174460823

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazine-2-carbaldehyde

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazine-2-carbaldehyde (PubChem CID 174460823) has the molecular formula C28H32ClN7O2 and a molecular weight of 534.06 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazine-2-carbaldehyde.

Molecular Properties

• Compound Name: 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazine-2-carbaldehyde
• PubChem CID: 174460823
• Molecular Formula: C28H32ClN7O2
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.23
• IUPAC Name: 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazine-2-carbaldehyde
• SMILES: Nc1ncnc2cc(CN3C(C=O)CN(Cc4cc5cc(Cl)ccc5[nH]4)CC3CN3CCOCC3)ccc12
• InChI: InChI=1S/C28H32ClN7O2/c29-21-2-4-26-20(10-21)11-22(33-26)13-35-15-23(14-34-5-7-38-8-6-34)36(24(16-35)17-37)12-19-1-3-25-27(9-19)31-18-32-28(25)30/h1-4,9-11,17-18,23-24,33H,5-8,12-16H2,(H2,30,31,32)
• InChIKey: VMBRBYUUZPCVLU-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 103.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazine-2-carbaldehyde?

The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazine-2-carbaldehyde (CID 174460823) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazine-2-carbaldehyde.

What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazine-2-carbaldehyde?

The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazine-2-carbaldehyde is Nc1ncnc2cc(CN3C(C=O)CN(Cc4cc5cc(Cl)ccc5[nH]4)CC3CN3CCOCC3)ccc12.

What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazine-2-carbaldehyde?

The InChIKey is VMBRBYUUZPCVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O2/c29-21-2-4-26-20(10-21)11-22(33-26)13-35-15-23(14-34-5-7-38-8-6-34)36(24(16-35)17-37)12-19-1-3-25-27(9-19)31-18-32-28(25)30/h1-4,9-11,17-18,23-24,33H,5-8,12-16H2,(H2,30,31,32).

What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazine-2-carbaldehyde?

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazine-2-carbaldehyde has a molecular weight of 534.06 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazine-2-carbaldehyde is sourced from PubChem (CID 174460823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).