1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazine-2-carbaldehyde

C21H20BrN5O2S — CID 174447763

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazine-2-carbaldehyde

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazine-2-carbaldehyde (PubChem CID 174447763) has the molecular formula C21H20BrN5O2S and a molecular weight of 486.40 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazine-2-carbaldehyde.

Molecular Properties

• Compound Name: 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazine-2-carbaldehyde
• PubChem CID: 174447763
• Molecular Formula: C21H20BrN5O2S
• Molecular Weight: 486.40 g/mol
• Exact Mass: 485.05
• IUPAC Name: 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazine-2-carbaldehyde
• SMILES: Nc1ncnc2cc(CN3CCN(C(=O)/C=C/c4ccc(Br)s4)CC3C=O)ccc12
• InChI: InChI=1S/C21H20BrN5O2S/c22-19-5-2-16(30-19)3-6-20(29)27-8-7-26(15(11-27)12-28)10-14-1-4-17-18(9-14)24-13-25-21(17)23/h1-6,9,12-13,15H,7-8,10-11H2,(H2,23,24,25)/b6-3+
• InChIKey: JFBDPQXSUIMAEL-ZZXKWVIFSA-N
• XLogP: 2.96
• TPSA: 92.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.40
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazine-2-carbaldehyde?

The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazine-2-carbaldehyde (CID 174447763) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazine-2-carbaldehyde.

What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazine-2-carbaldehyde?

The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazine-2-carbaldehyde is Nc1ncnc2cc(CN3CCN(C(=O)/C=C/c4ccc(Br)s4)CC3C=O)ccc12.

What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazine-2-carbaldehyde?

The InChIKey is JFBDPQXSUIMAEL-ZZXKWVIFSA-N. The full InChI is InChI=1S/C21H20BrN5O2S/c22-19-5-2-16(30-19)3-6-20(29)27-8-7-26(15(11-27)12-28)10-14-1-4-17-18(9-14)24-13-25-21(17)23/h1-6,9,12-13,15H,7-8,10-11H2,(H2,23,24,25)/b6-3+.

What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazine-2-carbaldehyde?

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazine-2-carbaldehyde has a molecular weight of 486.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 174447763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).