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

C29H30N6O5 — CID 20791505

IUPAC2-morpholin-4-ylethyl N-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate
SMILESCOc1ccccc1Oc1ccc(Nc2c(C#N)cnn3cc(NC(=O)OCCN4CCOCC4)c(C)c23)cc1
InChIInChI=1S/C29H30N6O5/c1-20-24(33-29(36)39-16-13-34-11-14-38-15-12-34)19-35-28(20)27(21(17-30)18-31-35)32-22-7-9-23(10-8-22)40-26-6-4-3-5-25(26)37-2/h3-10,18-19,32H,11-16H2,1-2H3,(H,33,36)
InChIKeyLTVZJIAYZPHDRB-UHFFFAOYSA-N
MW542.60 g/mol
LogP4.94
Rot. Bonds9

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

2-morpholin-4-ylethyl N-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate (PubChem CID 20791505) 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-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl N-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate
PubChem CID20791505
Molecular FormulaC29H30N6O5
Molecular Weight542.60 g/mol
Exact Mass542.23
IUPAC Name2-morpholin-4-ylethyl N-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate
SMILESCOc1ccccc1Oc1ccc(Nc2c(C#N)cnn3cc(NC(=O)OCCN4CCOCC4)c(C)c23)cc1
InChIInChI=1S/C29H30N6O5/c1-20-24(33-29(36)39-16-13-34-11-14-38-15-12-34)19-35-28(20)27(21(17-30)18-31-35)32-22-7-9-23(10-8-22)40-26-6-4-3-5-25(26)37-2/h3-10,18-19,32H,11-16H2,1-2H3,(H,33,36)
InChIKeyLTVZJIAYZPHDRB-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-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate?
The IUPAC name of 2-morpholin-4-ylethyl N-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate (CID 20791505) is 2-morpholin-4-ylethyl N-[3-cyano-4-[4-(2-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-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate?
The canonical SMILES for 2-morpholin-4-ylethyl N-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate is COc1ccccc1Oc1ccc(Nc2c(C#N)cnn3cc(NC(=O)OCCN4CCOCC4)c(C)c23)cc1.
What is the InChIKey of 2-morpholin-4-ylethyl N-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate?
The InChIKey is LTVZJIAYZPHDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O5/c1-20-24(33-29(36)39-16-13-34-11-14-38-15-12-34)19-35-28(20)27(21(17-30)18-31-35)32-22-7-9-23(10-8-22)40-26-6-4-3-5-25(26)37-2/h3-10,18-19,32H,11-16H2,1-2H3,(H,33,36).
What are the key properties of 2-morpholin-4-ylethyl N-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate?
2-morpholin-4-ylethyl N-[3-cyano-4-[4-(2-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-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]carbamate is sourced from PubChem (CID 20791505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).