(E)-N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide

C28H24ClN5O3 — CID 136674288

About (E)-N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 136674288) has the molecular formula C28H24ClN5O3 and a molecular weight of 513.99 g/mol. Its IUPAC name is (E)-N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 136674288
• Molecular Formula: C28H24ClN5O3
• Molecular Weight: 513.99 g/mol
• Exact Mass: 513.16
• IUPAC Name: (E)-N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccc(OC)cc2)C=C(c2ccc(Cl)cc2)N3)cc1
• InChI: InChI=1S/C28H24ClN5O3/c1-36-22-12-3-18(4-13-22)5-16-26(35)31-27-32-28-30-24(19-6-10-21(29)11-7-19)17-25(34(28)33-27)20-8-14-23(37-2)15-9-20/h3-17,25H,1-2H3,(H2,30,31,32,33,35)/b16-5+/t25-/m1/s1
• InChIKey: VBUYUKCEWDIMGC-LFFXRMSBSA-N
• XLogP: 5.66
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.99
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 136674288) is (E)-N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nc3n(n2)[C@@H](c2ccc(OC)cc2)C=C(c2ccc(Cl)cc2)N3)cc1.

What is the InChIKey of (E)-N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?

The InChIKey is VBUYUKCEWDIMGC-LFFXRMSBSA-N. The full InChI is InChI=1S/C28H24ClN5O3/c1-36-22-12-3-18(4-13-22)5-16-26(35)31-27-32-28-30-24(19-6-10-21(29)11-7-19)17-25(34(28)33-27)20-8-14-23(37-2)15-9-20/h3-17,25H,1-2H3,(H2,30,31,32,33,35)/b16-5+/t25-/m1/s1.

What are the key properties of (E)-N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?

(E)-N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 513.99 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 136674288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).