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

C29H31N7O4 — CID 20791412

IUPAC1-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESCOc1ccccc1Oc1ccc(Nc2c(C#N)cnn3cc(NC(=O)NCCN4CCOCC4)c(C)c23)cc1
InChIInChI=1S/C29H31N7O4/c1-20-24(34-29(37)31-11-12-35-13-15-39-16-14-35)19-36-28(20)27(21(17-30)18-32-36)33-22-7-9-23(10-8-22)40-26-6-4-3-5-25(26)38-2/h3-10,18-19,33H,11-16H2,1-2H3,(H2,31,34,37)
InChIKeyZVVMZLPTOJNISN-UHFFFAOYSA-N
MW541.61 g/mol
LogP4.51
Rot. Bonds9

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

1-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 20791412) has the molecular formula C29H31N7O4 and a molecular weight of 541.61 g/mol. Its IUPAC name is 1-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID20791412
Molecular FormulaC29H31N7O4
Molecular Weight541.61 g/mol
Exact Mass541.24
IUPAC Name1-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESCOc1ccccc1Oc1ccc(Nc2c(C#N)cnn3cc(NC(=O)NCCN4CCOCC4)c(C)c23)cc1
InChIInChI=1S/C29H31N7O4/c1-20-24(34-29(37)31-11-12-35-13-15-39-16-14-35)19-36-28(20)27(21(17-30)18-32-36)33-22-7-9-23(10-8-22)40-26-6-4-3-5-25(26)38-2/h3-10,18-19,33H,11-16H2,1-2H3,(H2,31,34,37)
InChIKeyZVVMZLPTOJNISN-UHFFFAOYSA-N
XLogP4.51
TPSA125.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(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
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
5-methyl-6-(2-morpholinoethoxy)-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 22179618
5-Methyl-4-(4-phenoxy-phenylamino)-6-phenylamino-pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 22179638
1-(3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazin-6-yl)-3-methylurea
CID 22179674

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea (CID 20791412) is 1-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea is COc1ccccc1Oc1ccc(Nc2c(C#N)cnn3cc(NC(=O)NCCN4CCOCC4)c(C)c23)cc1.
What is the InChIKey of 1-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea?
The InChIKey is ZVVMZLPTOJNISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O4/c1-20-24(34-29(37)31-11-12-35-13-15-39-16-14-35)19-36-28(20)27(21(17-30)18-32-36)33-22-7-9-23(10-8-22)40-26-6-4-3-5-25(26)38-2/h3-10,18-19,33H,11-16H2,1-2H3,(H2,31,34,37).
What are the key properties of 1-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea?
1-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 541.61 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 20791412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).