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

C22H22BrN5O2S — CID 174461051

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

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2-carbaldehyde (PubChem CID 174461051) has the molecular formula C22H22BrN5O2S and a molecular weight of 500.42 g/mol. Its IUPAC name is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2-carbaldehyde.

Molecular Properties

• Compound Name: (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2-carbaldehyde
• PubChem CID: 174461051
• Molecular Formula: C22H22BrN5O2S
• Molecular Weight: 500.42 g/mol
• Exact Mass: 499.07
• IUPAC Name: (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2-carbaldehyde
• SMILES: C[C@H]1C(C=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)C=Cc1cc(Br)cs1
• InChI: InChI=1S/C22H22BrN5O2S/c1-14-20(11-29)27(10-15-2-4-18-19(8-15)25-13-26-22(18)24)6-7-28(14)21(30)5-3-17-9-16(23)12-31-17/h2-5,8-9,11-14,20H,6-7,10H2,1H3,(H2,24,25,26)/t14-,20?/m0/s1
• InChIKey: NKHAKVPSWCIHMK-PVCZSOGJSA-N
• XLogP: 3.35
• TPSA: 92.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.42
LogP ≤ 5	3.35
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 (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2-carbaldehyde?

The IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2-carbaldehyde (CID 174461051) is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2-carbaldehyde.

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

The canonical SMILES for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2-carbaldehyde is C[C@H]1C(C=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)C=Cc1cc(Br)cs1.

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

The InChIKey is NKHAKVPSWCIHMK-PVCZSOGJSA-N. The full InChI is InChI=1S/C22H22BrN5O2S/c1-14-20(11-29)27(10-15-2-4-18-19(8-15)25-13-26-22(18)24)6-7-28(14)21(30)5-3-17-9-16(23)12-31-17/h2-5,8-9,11-14,20H,6-7,10H2,1H3,(H2,24,25,26)/t14-,20?/m0/s1.

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

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2-carbaldehyde has a molecular weight of 500.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2-carbaldehyde is sourced from PubChem (CID 174461051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).