1-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]piperidine-4-sulfonamide

C26H29Cl2N7O4S — CID 139515029

About 1-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]piperidine-4-sulfonamide

1-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]piperidine-4-sulfonamide (PubChem CID 139515029) has the molecular formula C26H29Cl2N7O4S and a molecular weight of 606.54 g/mol. Its IUPAC name is 1-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]piperidine-4-sulfonamide.

Molecular Properties

• Compound Name: 1-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]piperidine-4-sulfonamide
• PubChem CID: 139515029
• Molecular Formula: C26H29Cl2N7O4S
• Molecular Weight: 606.54 g/mol
• Exact Mass: 605.14
• IUPAC Name: 1-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]piperidine-4-sulfonamide
• SMILES: N/C(Cl)=C\N(N)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccccc2)C(=O)N2CCC(S(N)(=O)=O)CC2)cn1
• InChI: InChI=1S/C26H29Cl2N7O4S/c27-18-6-7-22(35(30)15-24(28)29)20(13-18)21-14-25(36)34(16-32-21)23(12-17-4-2-1-3-5-17)26(37)33-10-8-19(9-11-33)40(31,38)39/h1-7,13-16,19,23H,8-12,29-30H2,(H2,31,38,39)/b24-15-
• InChIKey: PVFWLUPYDJDBMF-IWIPYMOSSA-N
• XLogP: 2.30
• TPSA: 170.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.54
LogP ≤ 5	2.30
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 1-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]piperidine-4-sulfonamide?

The IUPAC name of 1-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]piperidine-4-sulfonamide (CID 139515029) is 1-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]piperidine-4-sulfonamide.

What is the SMILES notation for 1-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]piperidine-4-sulfonamide?

The canonical SMILES for 1-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]piperidine-4-sulfonamide is N/C(Cl)=C\N(N)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccccc2)C(=O)N2CCC(S(N)(=O)=O)CC2)cn1.

What is the InChIKey of 1-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]piperidine-4-sulfonamide?

The InChIKey is PVFWLUPYDJDBMF-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H29Cl2N7O4S/c27-18-6-7-22(35(30)15-24(28)29)20(13-18)21-14-25(36)34(16-32-21)23(12-17-4-2-1-3-5-17)26(37)33-10-8-19(9-11-33)40(31,38)39/h1-7,13-16,19,23H,8-12,29-30H2,(H2,31,38,39)/b24-15-.

What are the key properties of 1-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]piperidine-4-sulfonamide?

1-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]piperidine-4-sulfonamide has a molecular weight of 606.54 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]piperidine-4-sulfonamide is sourced from PubChem (CID 139515029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).