4-[[4-(2-chloro-3-pyridinyl)-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-[2-(prop-2-enylamino)-3-pyridinyl]-1,3,5-triazin-2-yl]amino]benzamide

C33H28ClN13O2 — CID 159985973

About 4-[[4-(2-chloro-3-pyridinyl)-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-[2-(prop-2-enylamino)-3-pyridinyl]-1,3,5-triazin-2-yl]amino]benzamide

4-[[4-(2-chloro-3-pyridinyl)-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-[2-(prop-2-enylamino)-3-pyridinyl]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 159985973) has the molecular formula C33H28ClN13O2 and a molecular weight of 674.13 g/mol. Its IUPAC name is 4-[[4-(2-chloro-3-pyridinyl)-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-[2-(prop-2-enylamino)-3-pyridinyl]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[[4-(2-chloro-3-pyridinyl)-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-[2-(prop-2-enylamino)-3-pyridinyl]-1,3,5-triazin-2-yl]amino]benzamide
• PubChem CID: 159985973
• Molecular Formula: C33H28ClN13O2
• Molecular Weight: 674.13 g/mol
• Exact Mass: 673.22
• IUPAC Name: 4-[[4-(2-chloro-3-pyridinyl)-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-[2-(prop-2-enylamino)-3-pyridinyl]-1,3,5-triazin-2-yl]amino]benzamide
• SMILES: C=CCNc1ncccc1-c1ncnc(Nc2ccc(C(N)=O)cc2)n1.NC(=O)c1ccc(Nc2ncnc(-c3cccnc3Cl)n2)cc1
• InChI: InChI=1S/C18H17N7O.C15H11ClN6O/c1-2-9-20-16-14(4-3-10-21-16)17-22-11-23-18(25-17)24-13-7-5-12(6-8-13)15(19)26;16-12-11(2-1-7-18-12)14-19-8-20-15(22-14)21-10-5-3-9(4-6-10)13(17)23/h2-8,10-11H,1,9H2,(H2,19,26)(H,20,21)(H,22,23,24,25);1-8H,(H2,17,23)(H,19,20,21,22)
• InChIKey: OGIMDFMOTXVKKJ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 225.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.13
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloro-3-pyridinyl)-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-[2-(prop-2-enylamino)-3-pyridinyl]-1,3,5-triazin-2-yl]amino]benzamide?

The IUPAC name of 4-[[4-(2-chloro-3-pyridinyl)-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-[2-(prop-2-enylamino)-3-pyridinyl]-1,3,5-triazin-2-yl]amino]benzamide (CID 159985973) is 4-[[4-(2-chloro-3-pyridinyl)-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-[2-(prop-2-enylamino)-3-pyridinyl]-1,3,5-triazin-2-yl]amino]benzamide.

What is the SMILES notation for 4-[[4-(2-chloro-3-pyridinyl)-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-[2-(prop-2-enylamino)-3-pyridinyl]-1,3,5-triazin-2-yl]amino]benzamide?

The canonical SMILES for 4-[[4-(2-chloro-3-pyridinyl)-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-[2-(prop-2-enylamino)-3-pyridinyl]-1,3,5-triazin-2-yl]amino]benzamide is C=CCNc1ncccc1-c1ncnc(Nc2ccc(C(N)=O)cc2)n1.NC(=O)c1ccc(Nc2ncnc(-c3cccnc3Cl)n2)cc1.

What is the InChIKey of 4-[[4-(2-chloro-3-pyridinyl)-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-[2-(prop-2-enylamino)-3-pyridinyl]-1,3,5-triazin-2-yl]amino]benzamide?

The InChIKey is OGIMDFMOTXVKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O.C15H11ClN6O/c1-2-9-20-16-14(4-3-10-21-16)17-22-11-23-18(25-17)24-13-7-5-12(6-8-13)15(19)26;16-12-11(2-1-7-18-12)14-19-8-20-15(22-14)21-10-5-3-9(4-6-10)13(17)23/h2-8,10-11H,1,9H2,(H2,19,26)(H,20,21)(H,22,23,24,25);1-8H,(H2,17,23)(H,19,20,21,22).

What are the key properties of 4-[[4-(2-chloro-3-pyridinyl)-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-[2-(prop-2-enylamino)-3-pyridinyl]-1,3,5-triazin-2-yl]amino]benzamide?

4-[[4-(2-chloro-3-pyridinyl)-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-[2-(prop-2-enylamino)-3-pyridinyl]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 674.13 g/mol, XLogP of 4.80, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2-chloro-3-pyridinyl)-1,3,5-triazin-2-yl]amino]benzamide;4-[[4-[2-(prop-2-enylamino)-3-pyridinyl]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 159985973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).