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

C23H24BrN5O3S — CID 174461004

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

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazine-2-carbaldehyde (PubChem CID 174461004) has the molecular formula C23H24BrN5O3S and a molecular weight of 530.45 g/mol. Its IUPAC name is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazine-2-carbaldehyde.

Molecular Properties

• Compound Name: (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazine-2-carbaldehyde
• PubChem CID: 174461004
• Molecular Formula: C23H24BrN5O3S
• Molecular Weight: 530.45 g/mol
• Exact Mass: 529.08
• IUPAC Name: (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazine-2-carbaldehyde
• SMILES: COC[C@@H]1C(C=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)C=Cc1ccc(Br)s1
• InChI: InChI=1S/C23H24BrN5O3S/c1-32-13-20-19(12-30)28(11-15-2-5-17-18(10-15)26-14-27-23(17)25)8-9-29(20)22(31)7-4-16-3-6-21(24)33-16/h2-7,10,12,14,19-20H,8-9,11,13H2,1H3,(H2,25,26,27)/t19?,20-/m1/s1
• InChIKey: WAGAPPRGAZKGQY-GFOWMXPYSA-N
• XLogP: 2.98
• TPSA: 101.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.45
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazine-2-carbaldehyde (CID 174461004) is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazine-2-carbaldehyde.

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

The canonical SMILES for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazine-2-carbaldehyde is COC[C@@H]1C(C=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)C=Cc1ccc(Br)s1.

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

The InChIKey is WAGAPPRGAZKGQY-GFOWMXPYSA-N. The full InChI is InChI=1S/C23H24BrN5O3S/c1-32-13-20-19(12-30)28(11-15-2-5-17-18(10-15)26-14-27-23(17)25)8-9-29(20)22(31)7-4-16-3-6-21(24)33-16/h2-7,10,12,14,19-20H,8-9,11,13H2,1H3,(H2,25,26,27)/t19?,20-/m1/s1.

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

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazine-2-carbaldehyde has a molecular weight of 530.45 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazine-2-carbaldehyde is sourced from PubChem (CID 174461004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).