2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)-3-phenylpropanamide

C27H28Cl2N8O2 — CID 139515126

About 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)-3-phenylpropanamide

2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)-3-phenylpropanamide (PubChem CID 139515126) has the molecular formula C27H28Cl2N8O2 and a molecular weight of 567.48 g/mol. Its IUPAC name is 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)-3-phenylpropanamide
• PubChem CID: 139515126
• Molecular Formula: C27H28Cl2N8O2
• Molecular Weight: 567.48 g/mol
• Exact Mass: 566.17
• IUPAC Name: 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)-3-phenylpropanamide
• SMILES: CCn1nc(C)cc1NC(=O)C(Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2N(N)/C=C(\N)Cl)cc1=O
• InChI: InChI=1S/C27H28Cl2N8O2/c1-3-37-25(11-17(2)34-37)33-27(39)23(12-18-7-5-4-6-8-18)35-16-32-21(14-26(35)38)20-13-19(28)9-10-22(20)36(31)15-24(29)30/h4-11,13-16,23H,3,12,30-31H2,1-2H3,(H,33,39)/b24-15-
• InChIKey: OZJHBSYUYQKTQO-IWIPYMOSSA-N
• XLogP: 4.19
• TPSA: 137.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.48
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)-3-phenylpropanamide?

The IUPAC name of 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)-3-phenylpropanamide (CID 139515126) is 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)-3-phenylpropanamide.

What is the SMILES notation for 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)-3-phenylpropanamide?

The canonical SMILES for 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)-3-phenylpropanamide is CCn1nc(C)cc1NC(=O)C(Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2N(N)/C=C(\N)Cl)cc1=O.

What is the InChIKey of 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)-3-phenylpropanamide?

The InChIKey is OZJHBSYUYQKTQO-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H28Cl2N8O2/c1-3-37-25(11-17(2)34-37)33-27(39)23(12-18-7-5-4-6-8-18)35-16-32-21(14-26(35)38)20-13-19(28)9-10-22(20)36(31)15-24(29)30/h4-11,13-16,23H,3,12,30-31H2,1-2H3,(H,33,39)/b24-15-.

What are the key properties of 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)-3-phenylpropanamide?

2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)-3-phenylpropanamide has a molecular weight of 567.48 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)-3-phenylpropanamide is sourced from PubChem (CID 139515126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).