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

C28H23N5O — CID 22179480

IUPAC6-(benzylamino)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCc1c(NCc2ccccc2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C28H23N5O/c1-20-26(30-17-21-8-4-2-5-9-21)19-33-28(20)27(22(16-29)18-31-33)32-23-12-14-25(15-13-23)34-24-10-6-3-7-11-24/h2-15,18-19,30,32H,17H2,1H3
InChIKeyHXKOQMDEXFGKGR-UHFFFAOYSA-N
MW445.53 g/mol
LogP6.66
Rot. Bonds7

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

6-(benzylamino)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 22179480) has the molecular formula C28H23N5O and a molecular weight of 445.53 g/mol. Its IUPAC name is 6-(benzylamino)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-(benzylamino)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID22179480
Molecular FormulaC28H23N5O
Molecular Weight445.53 g/mol
Exact Mass445.19
IUPAC Name6-(benzylamino)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCc1c(NCc2ccccc2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C28H23N5O/c1-20-26(30-17-21-8-4-2-5-9-21)19-33-28(20)27(22(16-29)18-31-33)32-23-12-14-25(15-13-23)34-24-10-6-3-7-11-24/h2-15,18-19,30,32H,17H2,1H3
InChIKeyHXKOQMDEXFGKGR-UHFFFAOYSA-N
XLogP6.66
TPSA74.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(4-phenoxyphenyl)triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
CID 146293510
5-[(3S)-3-piperidylamino]-7-(4-ethoxyphenylamino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile
CID 11852873
5-[(4-Aminocyclohexyl)amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile
CID 11993960
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
2-morpholinoethyl 3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazin-6-ylcarbamate
CID 20791510
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

Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 6-(benzylamino)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 22179480) is 6-(benzylamino)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-(benzylamino)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 6-(benzylamino)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile is Cc1c(NCc2ccccc2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 6-(benzylamino)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is HXKOQMDEXFGKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O/c1-20-26(30-17-21-8-4-2-5-9-21)19-33-28(20)27(22(16-29)18-31-33)32-23-12-14-25(15-13-23)34-24-10-6-3-7-11-24/h2-15,18-19,30,32H,17H2,1H3.
What are the key properties of 6-(benzylamino)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
6-(benzylamino)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 445.53 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 22179480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).