2-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C25H34N6O3 — CID 135565659

IUPAC2-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(C(=O)CN4CCN(CC)CC4)ccc3OCC)nn12
InChIInChI=1S/C25H34N6O3/c1-5-8-22-26-17(4)23-25(33)27-24(28-31(22)23)19-15-18(9-10-21(19)34-7-3)20(32)16-30-13-11-29(6-2)12-14-30/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,27,28,33)
InChIKeyXWSVFUHSNIIXMW-UHFFFAOYSA-N
MW466.59 g/mol
LogP2.56
Rot. Bonds9

About 2-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135565659) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135565659
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name2-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(C(=O)CN4CCN(CC)CC4)ccc3OCC)nn12
InChIInChI=1S/C25H34N6O3/c1-5-8-22-26-17(4)23-25(33)27-24(28-31(22)23)19-15-18(9-10-21(19)34-7-3)20(32)16-30-13-11-29(6-2)12-14-30/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,27,28,33)
InChIKeyXWSVFUHSNIIXMW-UHFFFAOYSA-N
XLogP2.56
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135565659) is 2-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(C(=O)CN4CCN(CC)CC4)ccc3OCC)nn12.
What is the InChIKey of 2-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is XWSVFUHSNIIXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-5-8-22-26-17(4)23-25(33)27-24(28-31(22)23)19-15-18(9-10-21(19)34-7-3)20(32)16-30-13-11-29(6-2)12-14-30/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,27,28,33).
What are the key properties of 2-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 466.59 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135565659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).