ethyl 5-[2-[(6-amino-5-cyano-2-pyridinyl)amino]ethylamino]-7-(4-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate

C22H20ClN9O3 — CID 145476633

About ethyl 5-[2-[(6-amino-5-cyano-2-pyridinyl)amino]ethylamino]-7-(4-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate

ethyl 5-[2-[(6-amino-5-cyano-2-pyridinyl)amino]ethylamino]-7-(4-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate (PubChem CID 145476633) has the molecular formula C22H20ClN9O3 and a molecular weight of 493.92 g/mol. Its IUPAC name is ethyl 5-[2-[(6-amino-5-cyano-2-pyridinyl)amino]ethylamino]-7-(4-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[(6-amino-5-cyano-2-pyridinyl)amino]ethylamino]-7-(4-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate
• PubChem CID: 145476633
• Molecular Formula: C22H20ClN9O3
• Molecular Weight: 493.92 g/mol
• Exact Mass: 493.14
• IUPAC Name: ethyl 5-[2-[(6-amino-5-cyano-2-pyridinyl)amino]ethylamino]-7-(4-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate
• SMILES: CCOC(=O)c1nc2cc(-c3ccc(Cl)cc3O)nc(NCCNc3ccc(C#N)c(N)n3)n2n1
• InChI: InChI=1S/C22H20ClN9O3/c1-2-35-21(34)20-30-18-10-15(14-5-4-13(23)9-16(14)33)28-22(32(18)31-20)27-8-7-26-17-6-3-12(11-24)19(25)29-17/h3-6,9-10,33H,2,7-8H2,1H3,(H,27,28)(H3,25,26,29)
• InChIKey: KPNFPMJSKSJFKI-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 176.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.92
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(6-amino-5-cyano-2-pyridinyl)amino]ethylamino]-7-(4-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate?

The IUPAC name of ethyl 5-[2-[(6-amino-5-cyano-2-pyridinyl)amino]ethylamino]-7-(4-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate (CID 145476633) is ethyl 5-[2-[(6-amino-5-cyano-2-pyridinyl)amino]ethylamino]-7-(4-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate.

What is the SMILES notation for ethyl 5-[2-[(6-amino-5-cyano-2-pyridinyl)amino]ethylamino]-7-(4-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate?

The canonical SMILES for ethyl 5-[2-[(6-amino-5-cyano-2-pyridinyl)amino]ethylamino]-7-(4-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate is CCOC(=O)c1nc2cc(-c3ccc(Cl)cc3O)nc(NCCNc3ccc(C#N)c(N)n3)n2n1.

What is the InChIKey of ethyl 5-[2-[(6-amino-5-cyano-2-pyridinyl)amino]ethylamino]-7-(4-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate?

The InChIKey is KPNFPMJSKSJFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN9O3/c1-2-35-21(34)20-30-18-10-15(14-5-4-13(23)9-16(14)33)28-22(32(18)31-20)27-8-7-26-17-6-3-12(11-24)19(25)29-17/h3-6,9-10,33H,2,7-8H2,1H3,(H,27,28)(H3,25,26,29).

What are the key properties of ethyl 5-[2-[(6-amino-5-cyano-2-pyridinyl)amino]ethylamino]-7-(4-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate?

ethyl 5-[2-[(6-amino-5-cyano-2-pyridinyl)amino]ethylamino]-7-(4-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate has a molecular weight of 493.92 g/mol, XLogP of 2.70, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[(6-amino-5-cyano-2-pyridinyl)amino]ethylamino]-7-(4-chloro-2-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate is sourced from PubChem (CID 145476633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).