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

C22H23BrN6O3 — CID 21025040

IUPAC2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate
SMILESCc1c(NC(=O)OCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Br)cc3)c12
InChIInChI=1S/C22H23BrN6O3/c1-15-19(27-22(30)32-11-8-28-6-9-31-10-7-28)14-29-21(15)20(16(12-24)13-25-29)26-18-4-2-17(23)3-5-18/h2-5,13-14,26H,6-11H2,1H3,(H,27,30)
InChIKeyXVKRYLAUTGNVDS-UHFFFAOYSA-N
MW499.37 g/mol
LogP3.90
Rot. Bonds6

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

2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate (PubChem CID 21025040) has the molecular formula C22H23BrN6O3 and a molecular weight of 499.37 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate
PubChem CID21025040
Molecular FormulaC22H23BrN6O3
Molecular Weight499.37 g/mol
Exact Mass498.10
IUPAC Name2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate
SMILESCc1c(NC(=O)OCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Br)cc3)c12
InChIInChI=1S/C22H23BrN6O3/c1-15-19(27-22(30)32-11-8-28-6-9-31-10-7-28)14-29-21(15)20(16(12-24)13-25-29)26-18-4-2-17(23)3-5-18/h2-5,13-14,26H,6-11H2,1H3,(H,27,30)
InChIKeyXVKRYLAUTGNVDS-UHFFFAOYSA-N
XLogP3.90
TPSA103.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate?
The IUPAC name of 2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate (CID 21025040) is 2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate.
What is the SMILES notation for 2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate?
The canonical SMILES for 2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate is Cc1c(NC(=O)OCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Br)cc3)c12.
What is the InChIKey of 2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate?
The InChIKey is XVKRYLAUTGNVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN6O3/c1-15-19(27-22(30)32-11-8-28-6-9-31-10-7-28)14-29-21(15)20(16(12-24)13-25-29)26-18-4-2-17(23)3-5-18/h2-5,13-14,26H,6-11H2,1H3,(H,27,30).
What are the key properties of 2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate?
2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate has a molecular weight of 499.37 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl N-[4-(4-bromoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate is sourced from PubChem (CID 21025040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).