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

C28H28N6O4 — CID 20791510

IUPAC2-morpholin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
SMILESCc1c(NC(=O)OCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C28H28N6O4/c1-20-25(32-28(35)37-16-13-33-11-14-36-15-12-33)19-34-27(20)26(21(17-29)18-30-34)31-22-7-9-24(10-8-22)38-23-5-3-2-4-6-23/h2-10,18-19,31H,11-16H2,1H3,(H,32,35)
InChIKeyNIUHTNSSXOWVAU-UHFFFAOYSA-N
MW512.57 g/mol
LogP4.93
Rot. Bonds8

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

2-morpholin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate (PubChem CID 20791510) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
PubChem CID20791510
Molecular FormulaC28H28N6O4
Molecular Weight512.57 g/mol
Exact Mass512.22
IUPAC Name2-morpholin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
SMILESCc1c(NC(=O)OCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C28H28N6O4/c1-20-25(32-28(35)37-16-13-33-11-14-36-15-12-33)19-34-27(20)26(21(17-29)18-30-34)31-22-7-9-24(10-8-22)38-23-5-3-2-4-6-23/h2-10,18-19,31H,11-16H2,1H3,(H,32,35)
InChIKeyNIUHTNSSXOWVAU-UHFFFAOYSA-N
XLogP4.93
TPSA113.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 25072002
N-(3-cyanopyrazolo[1,5-a]pyridin-5-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butanamide
CID 137640391
1-[3-Cyano-4-[4-(2-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea
CID 20791410
1-(3-cyano-4-(4-(2-methoxyphenoxy)phenylamino)-5-methylH-pyrrolo[1,2-b]pyridazin-6-yl)-3-(2-morpholinoethyl)urea
CID 20791412
1-(3-cyano-4-(4-(3-methoxyphenoxy)phenylamino)-5-methylH-pyrrolo[1,2-b]pyridazin-6-yl)-3-(2-morpholinoethyl)urea
CID 20791416
{3-Cyano-4-[4-(2-methoxy-phenoxy)-phenylamino]-5-methyl-pyrrolo[1,2-b]pyridazin-6-yl}-carbamic acid 2-morpholin-4-yl-ethyl ester
CID 20791505
2-morpholinoethyl 3-cyano-4-(4-(3-methoxyphenoxy)phenylamino)-5-methylH-pyrrolo[1,2-b]pyridazin-6-ylcarbamate
CID 20791507
3-acetamido-N-(3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazin-6-yl)benzamide
CID 20791535
methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791639
1-(3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazin-6-yl)-3-(2-morpholinoethyl)urea
CID 22179477
6-Amino-5-methyl-4-[(4-phenoxyphenyl)amino]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 22179488
5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 22179532

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate?
The IUPAC name of 2-morpholin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate (CID 20791510) is 2-morpholin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate.
What is the SMILES notation for 2-morpholin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate?
The canonical SMILES for 2-morpholin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate is Cc1c(NC(=O)OCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 2-morpholin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate?
The InChIKey is NIUHTNSSXOWVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-20-25(32-28(35)37-16-13-33-11-14-36-15-12-33)19-34-27(20)26(21(17-29)18-30-34)31-22-7-9-24(10-8-22)38-23-5-3-2-4-6-23/h2-10,18-19,31H,11-16H2,1H3,(H,32,35).
What are the key properties of 2-morpholin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate?
2-morpholin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate has a molecular weight of 512.57 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate is sourced from PubChem (CID 20791510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).