3-[[4-[2-[(1-amino-2,3-dihydro-1H-inden-2-yl)oxy]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide

C33H41N9O2 — CID 162366227

About 3-[[4-[2-[(1-amino-2,3-dihydro-1H-inden-2-yl)oxy]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide

3-[[4-[2-[(1-amino-2,3-dihydro-1H-inden-2-yl)oxy]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide (PubChem CID 162366227) has the molecular formula C33H41N9O2 and a molecular weight of 595.75 g/mol. Its IUPAC name is 3-[[4-[2-[(1-amino-2,3-dihydro-1H-inden-2-yl)oxy]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[[4-[2-[(1-amino-2,3-dihydro-1H-inden-2-yl)oxy]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide
• PubChem CID: 162366227
• Molecular Formula: C33H41N9O2
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.34
• IUPAC Name: 3-[[4-[2-[(1-amino-2,3-dihydro-1H-inden-2-yl)oxy]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide
• SMILES: CCC1CNCCC1CNC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2CCOC2Cc3ccccc3C2N)c1
• InChI: InChI=1S/C33H41N9O2/c1-2-22-18-35-12-10-25(22)19-38-33(43)24-7-5-8-26(16-24)37-20-30-40-41-32(28-11-13-36-21-39-28)42(30)14-15-44-29-17-23-6-3-4-9-27(23)31(29)34/h3-9,11,13,16,21-22,25,29,31,35,37H,2,10,12,14-15,17-20,34H2,1H3,(H,38,43)
• InChIKey: SFJZLIAYNRQOTJ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 144.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(1-amino-2,3-dihydro-1H-inden-2-yl)oxy]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide?

The IUPAC name of 3-[[4-[2-[(1-amino-2,3-dihydro-1H-inden-2-yl)oxy]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide (CID 162366227) is 3-[[4-[2-[(1-amino-2,3-dihydro-1H-inden-2-yl)oxy]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide.

What is the SMILES notation for 3-[[4-[2-[(1-amino-2,3-dihydro-1H-inden-2-yl)oxy]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide?

The canonical SMILES for 3-[[4-[2-[(1-amino-2,3-dihydro-1H-inden-2-yl)oxy]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide is CCC1CNCCC1CNC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2CCOC2Cc3ccccc3C2N)c1.

What is the InChIKey of 3-[[4-[2-[(1-amino-2,3-dihydro-1H-inden-2-yl)oxy]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide?

The InChIKey is SFJZLIAYNRQOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O2/c1-2-22-18-35-12-10-25(22)19-38-33(43)24-7-5-8-26(16-24)37-20-30-40-41-32(28-11-13-36-21-39-28)42(30)14-15-44-29-17-23-6-3-4-9-27(23)31(29)34/h3-9,11,13,16,21-22,25,29,31,35,37H,2,10,12,14-15,17-20,34H2,1H3,(H,38,43).

What are the key properties of 3-[[4-[2-[(1-amino-2,3-dihydro-1H-inden-2-yl)oxy]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide?

3-[[4-[2-[(1-amino-2,3-dihydro-1H-inden-2-yl)oxy]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide has a molecular weight of 595.75 g/mol, XLogP of 3.35, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[(1-amino-2,3-dihydro-1H-inden-2-yl)oxy]ethyl]-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 162366227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).