5-methyl-6-(2-morpholin-4-ylethoxy)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile

C27H27N5O3 — CID 22179618

IUPAC5-methyl-6-(2-morpholin-4-ylethoxy)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCc1c(OCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C27H27N5O3/c1-20-25(34-16-13-31-11-14-33-15-12-31)19-32-27(20)26(21(17-28)18-29-32)30-22-7-9-24(10-8-22)35-23-5-3-2-4-6-23/h2-10,18-19,30H,11-16H2,1H3
InChIKeyPFHWNJLAEABVAZ-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.76
Rot. Bonds8

About 5-methyl-6-(2-morpholin-4-ylethoxy)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile

5-methyl-6-(2-morpholin-4-ylethoxy)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 22179618) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 5-methyl-6-(2-morpholin-4-ylethoxy)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name5-methyl-6-(2-morpholin-4-ylethoxy)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID22179618
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name5-methyl-6-(2-morpholin-4-ylethoxy)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCc1c(OCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C27H27N5O3/c1-20-25(34-16-13-31-11-14-33-15-12-31)19-32-27(20)26(21(17-28)18-29-32)30-22-7-9-24(10-8-22)35-23-5-3-2-4-6-23/h2-10,18-19,30H,11-16H2,1H3
InChIKeyPFHWNJLAEABVAZ-UHFFFAOYSA-N
XLogP4.76
TPSA84.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(2S)-2-amino-3-phenylpropoxy]-5-{3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridine
CID 23647437
5-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 25072002
6-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine
CID 25072633
(NE)-N-[[5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridin-3-yl]methylidene]hydroxylamine
CID 25093832
3-[(2S)-2-amino-3-phenylpropoxy]-5-{1H-pyrazolo[3,4-c]pyridin-5-yl}pyridine
CID 23647436
5-{5-[(2S)-2-amino-3-phenylpropoxy]pyridin-3-yl}-3-methyl-6-oxido-1H-pyrazolo[3,4-c]pyridin-6-ium
CID 23647439
3-[(2S)-2-amino-3-phenylpropoxy]-5-{3-ethenyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridine
CID 23647440
3-[(2S)-2-amino-3-phenylpropoxy]-5-{3-phenyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridine
CID 23647443
3-[[4-[2-(2-Fluoroethoxy)phenyl]piperazin-1-yl]methyl]pyrazolo[1,5-a]pyridine
CID 24823922
(NE)-N-[[6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridin-3-yl]methylidene]hydroxylamine
CID 137633863
N-(3-cyanopyrazolo[1,5-a]pyridin-5-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butanamide
CID 137640391
5-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-2-carbonitrile
CID 137651073

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(2-morpholin-4-ylethoxy)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 5-methyl-6-(2-morpholin-4-ylethoxy)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 22179618) is 5-methyl-6-(2-morpholin-4-ylethoxy)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 5-methyl-6-(2-morpholin-4-ylethoxy)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 5-methyl-6-(2-morpholin-4-ylethoxy)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile is Cc1c(OCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 5-methyl-6-(2-morpholin-4-ylethoxy)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is PFHWNJLAEABVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-20-25(34-16-13-31-11-14-33-15-12-31)19-32-27(20)26(21(17-28)18-29-32)30-22-7-9-24(10-8-22)35-23-5-3-2-4-6-23/h2-10,18-19,30H,11-16H2,1H3.
What are the key properties of 5-methyl-6-(2-morpholin-4-ylethoxy)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
5-methyl-6-(2-morpholin-4-ylethoxy)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 469.55 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(2-morpholin-4-ylethoxy)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 22179618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).