(2S)-2-[[2-[[4-[2-(iodomethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide

C26H31IN6O2 — CID 89381203

About (2S)-2-[[2-[[4-[2-(iodomethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide

(2S)-2-[[2-[[4-[2-(iodomethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (PubChem CID 89381203) has the molecular formula C26H31IN6O2 and a molecular weight of 586.48 g/mol. Its IUPAC name is (2S)-2-[[2-[[4-[2-(iodomethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[4-[2-(iodomethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
• PubChem CID: 89381203
• Molecular Formula: C26H31IN6O2
• Molecular Weight: 586.48 g/mol
• Exact Mass: 586.16
• IUPAC Name: (2S)-2-[[2-[[4-[2-(iodomethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
• SMILES: CC(C)[C@H](Nc1nc(CN2CCN(C(=O)c3ccccc3CI)CC2)nc2ccccc12)C(N)=O
• InChI: InChI=1S/C26H31IN6O2/c1-17(2)23(24(28)34)31-25-20-9-5-6-10-21(20)29-22(30-25)16-32-11-13-33(14-12-32)26(35)19-8-4-3-7-18(19)15-27/h3-10,17,23H,11-16H2,1-2H3,(H2,28,34)(H,29,30,31)/t23-/m0/s1
• InChIKey: UBKMYWGZZPXWMA-QHCPKHFHSA-N
• XLogP: 3.44
• TPSA: 104.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.48
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[4-[2-(iodomethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?

The IUPAC name of (2S)-2-[[2-[[4-[2-(iodomethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (CID 89381203) is (2S)-2-[[2-[[4-[2-(iodomethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[[2-[[4-[2-(iodomethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[[2-[[4-[2-(iodomethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is CC(C)[C@H](Nc1nc(CN2CCN(C(=O)c3ccccc3CI)CC2)nc2ccccc12)C(N)=O.

What is the InChIKey of (2S)-2-[[2-[[4-[2-(iodomethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?

The InChIKey is UBKMYWGZZPXWMA-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31IN6O2/c1-17(2)23(24(28)34)31-25-20-9-5-6-10-21(20)29-22(30-25)16-32-11-13-33(14-12-32)26(35)19-8-4-3-7-18(19)15-27/h3-10,17,23H,11-16H2,1-2H3,(H2,28,34)(H,29,30,31)/t23-/m0/s1.

What are the key properties of (2S)-2-[[2-[[4-[2-(iodomethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?

(2S)-2-[[2-[[4-[2-(iodomethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide has a molecular weight of 586.48 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[4-[2-(iodomethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 89381203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).