2-amino-N-[3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propyl]-3-(4-chlorophenyl)propanamide

C24H26Cl2N6O3 — CID 11477867

About 2-amino-N-[3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propyl]-3-(4-chlorophenyl)propanamide

2-amino-N-[3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propyl]-3-(4-chlorophenyl)propanamide (PubChem CID 11477867) has the molecular formula C24H26Cl2N6O3 and a molecular weight of 517.42 g/mol. Its IUPAC name is 2-amino-N-[3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propyl]-3-(4-chlorophenyl)propanamide.

Molecular Properties

• Compound Name: 2-amino-N-[3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propyl]-3-(4-chlorophenyl)propanamide
• PubChem CID: 11477867
• Molecular Formula: C24H26Cl2N6O3
• Molecular Weight: 517.42 g/mol
• Exact Mass: 516.14
• IUPAC Name: 2-amino-N-[3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propyl]-3-(4-chlorophenyl)propanamide
• SMILES: Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OCCCNC(=O)C(N)Cc2ccc(Cl)cc2)cn1
• InChI: InChI=1S/C24H26Cl2N6O3/c1-15-13-30-22(14-29-15)32-24(34)31-20-12-18(26)7-8-21(20)35-10-2-9-28-23(33)19(27)11-16-3-5-17(25)6-4-16/h3-8,12-14,19H,2,9-11,27H2,1H3,(H,28,33)(H2,30,31,32,34)
• InChIKey: WWOANYVMFBUZQE-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 131.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.42
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propyl]-3-(4-chlorophenyl)propanamide?

The IUPAC name of 2-amino-N-[3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propyl]-3-(4-chlorophenyl)propanamide (CID 11477867) is 2-amino-N-[3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propyl]-3-(4-chlorophenyl)propanamide.

What is the SMILES notation for 2-amino-N-[3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propyl]-3-(4-chlorophenyl)propanamide?

The canonical SMILES for 2-amino-N-[3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propyl]-3-(4-chlorophenyl)propanamide is Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OCCCNC(=O)C(N)Cc2ccc(Cl)cc2)cn1.

What is the InChIKey of 2-amino-N-[3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propyl]-3-(4-chlorophenyl)propanamide?

The InChIKey is WWOANYVMFBUZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N6O3/c1-15-13-30-22(14-29-15)32-24(34)31-20-12-18(26)7-8-21(20)35-10-2-9-28-23(33)19(27)11-16-3-5-17(25)6-4-16/h3-8,12-14,19H,2,9-11,27H2,1H3,(H,28,33)(H2,30,31,32,34).

What are the key properties of 2-amino-N-[3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propyl]-3-(4-chlorophenyl)propanamide?

2-amino-N-[3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propyl]-3-(4-chlorophenyl)propanamide has a molecular weight of 517.42 g/mol, XLogP of 4.19, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propyl]-3-(4-chlorophenyl)propanamide is sourced from PubChem (CID 11477867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).