2-[2-[[6-(2,4-diethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one;ethane

C37H56N6O3 — CID 142852075

About 2-[2-[[6-(2,4-diethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one;ethane

2-[2-[[6-(2,4-diethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one;ethane (PubChem CID 142852075) has the molecular formula C37H56N6O3 and a molecular weight of 632.89 g/mol. Its IUPAC name is 2-[2-[[6-(2,4-diethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one;ethane.

Molecular Properties

• Compound Name: 2-[2-[[6-(2,4-diethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one;ethane
• PubChem CID: 142852075
• Molecular Formula: C37H56N6O3
• Molecular Weight: 632.89 g/mol
• Exact Mass: 632.44
• IUPAC Name: 2-[2-[[6-(2,4-diethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one;ethane
• SMILES: CC.CC.CC.CC.CCOc1ccc(-n2c(C)c3c(C)nnc(NCCc4nc5ccccc5c(=O)[nH]4)c3c2C)c(OCC)c1
• InChI: InChI=1S/C29H32N6O3.4C2H6/c1-6-37-20-12-13-23(24(16-20)38-7-2)35-18(4)26-17(3)33-34-28(27(26)19(35)5)30-15-14-25-31-22-11-9-8-10-21(22)29(36)32-25;4*1-2/h8-13,16H,6-7,14-15H2,1-5H3,(H,30,34)(H,31,32,36);4*1-2H3
• InChIKey: KHDBOAQYHIZUPF-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.89
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-(2,4-diethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one;ethane?

The IUPAC name of 2-[2-[[6-(2,4-diethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one;ethane (CID 142852075) is 2-[2-[[6-(2,4-diethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one;ethane.

What is the SMILES notation for 2-[2-[[6-(2,4-diethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one;ethane?

The canonical SMILES for 2-[2-[[6-(2,4-diethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one;ethane is CC.CC.CC.CC.CCOc1ccc(-n2c(C)c3c(C)nnc(NCCc4nc5ccccc5c(=O)[nH]4)c3c2C)c(OCC)c1.

What is the InChIKey of 2-[2-[[6-(2,4-diethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one;ethane?

The InChIKey is KHDBOAQYHIZUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3.4C2H6/c1-6-37-20-12-13-23(24(16-20)38-7-2)35-18(4)26-17(3)33-34-28(27(26)19(35)5)30-15-14-25-31-22-11-9-8-10-21(22)29(36)32-25;4*1-2/h8-13,16H,6-7,14-15H2,1-5H3,(H,30,34)(H,31,32,36);4*1-2H3.

What are the key properties of 2-[2-[[6-(2,4-diethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one;ethane?

2-[2-[[6-(2,4-diethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one;ethane has a molecular weight of 632.89 g/mol, XLogP of 9.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-(2,4-diethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one;ethane is sourced from PubChem (CID 142852075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).