2-morpholin-4-ylethyl N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate

C29H30N6O5 — CID 20791507

IUPAC2-morpholin-4-ylethyl N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate
SMILESCOc1cccc(Oc2ccc(Nc3c(C#N)cnn4cc(NC(=O)OCCN5CCOCC5)c(C)c34)cc2)c1
InChIInChI=1S/C29H30N6O5/c1-20-26(33-29(36)39-15-12-34-10-13-38-14-11-34)19-35-28(20)27(21(17-30)18-31-35)32-22-6-8-23(9-7-22)40-25-5-3-4-24(16-25)37-2/h3-9,16,18-19,32H,10-15H2,1-2H3,(H,33,36)
InChIKeyQFMODWYVKACTFP-UHFFFAOYSA-N
MW542.60 g/mol
LogP4.94
Rot. Bonds9

About 2-morpholin-4-ylethyl N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate

2-morpholin-4-ylethyl N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate (PubChem CID 20791507) has the molecular formula C29H30N6O5 and a molecular weight of 542.60 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate
PubChem CID20791507
Molecular FormulaC29H30N6O5
Molecular Weight542.60 g/mol
Exact Mass542.23
IUPAC Name2-morpholin-4-ylethyl N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate
SMILESCOc1cccc(Oc2ccc(Nc3c(C#N)cnn4cc(NC(=O)OCCN5CCOCC5)c(C)c34)cc2)c1
InChIInChI=1S/C29H30N6O5/c1-20-26(33-29(36)39-15-12-34-10-13-38-14-11-34)19-35-28(20)27(21(17-30)18-31-35)32-22-6-8-23(9-7-22)40-25-5-3-4-24(16-25)37-2/h3-9,16,18-19,32H,10-15H2,1-2H3,(H,33,36)
InChIKeyQFMODWYVKACTFP-UHFFFAOYSA-N
XLogP4.94
TPSA122.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.60
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate?
The IUPAC name of 2-morpholin-4-ylethyl N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate (CID 20791507) is 2-morpholin-4-ylethyl N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate.
What is the SMILES notation for 2-morpholin-4-ylethyl N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate?
The canonical SMILES for 2-morpholin-4-ylethyl N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate is COc1cccc(Oc2ccc(Nc3c(C#N)cnn4cc(NC(=O)OCCN5CCOCC5)c(C)c34)cc2)c1.
What is the InChIKey of 2-morpholin-4-ylethyl N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate?
The InChIKey is QFMODWYVKACTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O5/c1-20-26(33-29(36)39-15-12-34-10-13-38-14-11-34)19-35-28(20)27(21(17-30)18-31-35)32-22-6-8-23(9-7-22)40-25-5-3-4-24(16-25)37-2/h3-9,16,18-19,32H,10-15H2,1-2H3,(H,33,36).
What are the key properties of 2-morpholin-4-ylethyl N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate?
2-morpholin-4-ylethyl N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate has a molecular weight of 542.60 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate is sourced from PubChem (CID 20791507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).