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

C28H30N6O3 — CID 135984773

IUPAC2-[2-[[6-(4-ethoxy-2-methoxyphenyl)-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(OC)c1
InChIInChI=1S/C28H30N6O3/c1-6-37-19-11-12-22(23(15-19)36-5)34-17(3)25-16(2)32-33-27(26(25)18(34)4)29-14-13-24-30-21-10-8-7-9-20(21)28(35)31-24/h7-12,15H,6,13-14H2,1-5H3,(H,29,33)(H,30,31,35)
InChIKeyVLAPKGIBRYKHIQ-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.64
Rot. Bonds8

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

2-[2-[[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one (PubChem CID 135984773) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[2-[[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one
PubChem CID135984773
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name2-[2-[[6-(4-ethoxy-2-methoxyphenyl)-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(OC)c1
InChIInChI=1S/C28H30N6O3/c1-6-37-19-11-12-22(23(15-19)36-5)34-17(3)25-16(2)32-33-27(26(25)18(34)4)29-14-13-24-30-21-10-8-7-9-20(21)28(35)31-24/h7-12,15H,6,13-14H2,1-5H3,(H,29,33)(H,30,31,35)
InChIKeyVLAPKGIBRYKHIQ-UHFFFAOYSA-N
XLogP4.64
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[2-[[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one (CID 135984773) is 2-[2-[[6-(4-ethoxy-2-methoxyphenyl)-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-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-[[6-(4-ethoxy-2-methoxyphenyl)-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(OC)c1.
What is the InChIKey of 2-[2-[[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one?
The InChIKey is VLAPKGIBRYKHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-6-37-19-11-12-22(23(15-19)36-5)34-17(3)25-16(2)32-33-27(26(25)18(34)4)29-14-13-24-30-21-10-8-7-9-20(21)28(35)31-24/h7-12,15H,6,13-14H2,1-5H3,(H,29,33)(H,30,31,35).
What are the key properties of 2-[2-[[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one?
2-[2-[[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one has a molecular weight of 498.59 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135984773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).