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

C29H32N6O3 — CID 142852076

IUPAC2-[2-[[6-(2,4-diethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(NCCc4nc5ccccc5c(=O)[nH]4)c3c2C)c(OCC)c1
InChIInChI=1S/C29H32N6O3/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/h8-13,16H,6-7,14-15H2,1-5H3,(H,30,34)(H,31,32,36)
InChIKeyXXOLZFOORARPOQ-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.03
Rot. Bonds9

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

2-[2-[[6-(2,4-diethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one (PubChem CID 142852076) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 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.

Molecular Properties

Compound Name2-[2-[[6-(2,4-diethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one
PubChem CID142852076
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name2-[2-[[6-(2,4-diethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(NCCc4nc5ccccc5c(=O)[nH]4)c3c2C)c(OCC)c1
InChIInChI=1S/C29H32N6O3/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/h8-13,16H,6-7,14-15H2,1-5H3,(H,30,34)(H,31,32,36)
InChIKeyXXOLZFOORARPOQ-UHFFFAOYSA-N
XLogP5.03
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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?
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 (CID 142852076) is 2-[2-[[6-(2,4-diethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one.
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?
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 is 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?
The InChIKey is XXOLZFOORARPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/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/h8-13,16H,6-7,14-15H2,1-5H3,(H,30,34)(H,31,32,36).
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?
2-[2-[[6-(2,4-diethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one has a molecular weight of 512.61 g/mol, XLogP of 5.03, 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 is sourced from PubChem (CID 142852076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).