ethyl 2-[4-[5-[2-[(5-cyano-1,2-dihydropyridin-2-yl)amino]ethylamino]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]acetate

C28H31Cl2N9O2 — CID 143892833

IUPACethyl 2-[4-[5-[2-[(5-cyano-1,2-dihydropyridin-2-yl)amino]ethylamino]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(c2nc3cc(-c4ccc(Cl)cc4Cl)nc(NCCNC4C=CC(C#N)=CN4)n3n2)CC1
InChIInChI=1S/C28H31Cl2N9O2/c1-2-41-26(40)17-38-11-7-19(8-12-38)27-36-25-14-23(21-5-4-20(29)13-22(21)30)35-28(39(25)37-27)33-10-9-32-24-6-3-18(15-31)16-34-24/h3-6,13-14,16,19,24,32,34H,2,7-12,17H2,1H3,(H,33,35)
InChIKeyCABRNRQKMVNHJK-UHFFFAOYSA-N
MW596.52 g/mol
LogP3.74
Rot. Bonds10

About ethyl 2-[4-[5-[2-[(5-cyano-1,2-dihydropyridin-2-yl)amino]ethylamino]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]acetate

ethyl 2-[4-[5-[2-[(5-cyano-1,2-dihydropyridin-2-yl)amino]ethylamino]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]acetate (PubChem CID 143892833) has the molecular formula C28H31Cl2N9O2 and a molecular weight of 596.52 g/mol. Its IUPAC name is ethyl 2-[4-[5-[2-[(5-cyano-1,2-dihydropyridin-2-yl)amino]ethylamino]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-[2-[(5-cyano-1,2-dihydropyridin-2-yl)amino]ethylamino]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]acetate
PubChem CID143892833
Molecular FormulaC28H31Cl2N9O2
Molecular Weight596.52 g/mol
Exact Mass595.20
IUPAC Nameethyl 2-[4-[5-[2-[(5-cyano-1,2-dihydropyridin-2-yl)amino]ethylamino]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(c2nc3cc(-c4ccc(Cl)cc4Cl)nc(NCCNC4C=CC(C#N)=CN4)n3n2)CC1
InChIInChI=1S/C28H31Cl2N9O2/c1-2-41-26(40)17-38-11-7-19(8-12-38)27-36-25-14-23(21-5-4-20(29)13-22(21)30)35-28(39(25)37-27)33-10-9-32-24-6-3-18(15-31)16-34-24/h3-6,13-14,16,19,24,32,34H,2,7-12,17H2,1H3,(H,33,35)
InChIKeyCABRNRQKMVNHJK-UHFFFAOYSA-N
XLogP3.74
TPSA132.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.52
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[5-[2-[(5-cyano-1,2-dihydropyridin-2-yl)amino]ethylamino]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-[2-[(5-cyano-1,2-dihydropyridin-2-yl)amino]ethylamino]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[5-[2-[(5-cyano-1,2-dihydropyridin-2-yl)amino]ethylamino]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]acetate (CID 143892833) is ethyl 2-[4-[5-[2-[(5-cyano-1,2-dihydropyridin-2-yl)amino]ethylamino]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[5-[2-[(5-cyano-1,2-dihydropyridin-2-yl)amino]ethylamino]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[5-[2-[(5-cyano-1,2-dihydropyridin-2-yl)amino]ethylamino]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(c2nc3cc(-c4ccc(Cl)cc4Cl)nc(NCCNC4C=CC(C#N)=CN4)n3n2)CC1.
What is the InChIKey of ethyl 2-[4-[5-[2-[(5-cyano-1,2-dihydropyridin-2-yl)amino]ethylamino]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]acetate?
The InChIKey is CABRNRQKMVNHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N9O2/c1-2-41-26(40)17-38-11-7-19(8-12-38)27-36-25-14-23(21-5-4-20(29)13-22(21)30)35-28(39(25)37-27)33-10-9-32-24-6-3-18(15-31)16-34-24/h3-6,13-14,16,19,24,32,34H,2,7-12,17H2,1H3,(H,33,35).
What are the key properties of ethyl 2-[4-[5-[2-[(5-cyano-1,2-dihydropyridin-2-yl)amino]ethylamino]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]acetate?
ethyl 2-[4-[5-[2-[(5-cyano-1,2-dihydropyridin-2-yl)amino]ethylamino]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]acetate has a molecular weight of 596.52 g/mol, XLogP of 3.74, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-[2-[(5-cyano-1,2-dihydropyridin-2-yl)amino]ethylamino]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 143892833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).