3-cyclopropyl-1-methyl-1-[4-[5-methyl-6-(2-methylpyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea

C25H29N5O3 — CID 178115776

IUPAC3-cyclopropyl-1-methyl-1-[4-[5-methyl-6-(2-methylpyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea
SMILESCc1c(C(=O)N2CCCC2C)cn2nccc(Oc3ccc(N(C)C(=O)NC4CC4)cc3)c12
InChIInChI=1S/C25H29N5O3/c1-16-5-4-14-29(16)24(31)21-15-30-23(17(21)2)22(12-13-26-30)33-20-10-8-19(9-11-20)28(3)25(32)27-18-6-7-18/h8-13,15-16,18H,4-7,14H2,1-3H3,(H,27,32)
InChIKeyPXXWBBMHLKOYDN-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.37
Rot. Bonds5

About 3-cyclopropyl-1-methyl-1-[4-[5-methyl-6-(2-methylpyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea

3-cyclopropyl-1-methyl-1-[4-[5-methyl-6-(2-methylpyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea (PubChem CID 178115776) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-cyclopropyl-1-methyl-1-[4-[5-methyl-6-(2-methylpyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name3-cyclopropyl-1-methyl-1-[4-[5-methyl-6-(2-methylpyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea
PubChem CID178115776
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name3-cyclopropyl-1-methyl-1-[4-[5-methyl-6-(2-methylpyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea
SMILESCc1c(C(=O)N2CCCC2C)cn2nccc(Oc3ccc(N(C)C(=O)NC4CC4)cc3)c12
InChIInChI=1S/C25H29N5O3/c1-16-5-4-14-29(16)24(31)21-15-30-23(17(21)2)22(12-13-26-30)33-20-10-8-19(9-11-20)28(3)25(32)27-18-6-7-18/h8-13,15-16,18H,4-7,14H2,1-3H3,(H,27,32)
InChIKeyPXXWBBMHLKOYDN-UHFFFAOYSA-N
XLogP4.37
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-3-[2-methyl-4-[5-methyl-6-(2-methylazetidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea
CID 178115269
N-cyclobutyl-6-[6-[(2R,3R)-3-hydroxy-2-methylpyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxynaphthalene-1-carboxamide
CID 178115558
[4-[3-chloro-4-(cyclopropylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxy-2-methylpyrrolidin-1-yl)methanone;formamide
CID 178115296
N-cyclopropyl-5-fluoro-6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxamide
CID 178115705
1-[2-chloro-4-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 178115457
1-[3-cyano-4-[5-methyl-6-(pyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 178115534
6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,1-dimethylindazole-3-carboxamide
CID 178115347
4-[[1-(cyclopropylcarbamoyl)-5-fluoro-3,4-dihydro-2H-quinolin-6-yl]oxy]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 178115648
[4-(1,2-dimethylindol-5-yl)oxy-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-methylpyrrolidin-1-yl)methanone;formamide
CID 178115170
6-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-cyclopropyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide
CID 178115613
N-cyclobutyl-N,5-dimethyl-4-[2-methyl-1-(methylcarbamoyl)indol-5-yl]oxypyrrolo[1,2-b]pyridazine-6-carboxamide
CID 178115223
N,2-dimethyl-7-[5-methyl-6-(3-methylpyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyindolizine-3-carboxamide
CID 178115439

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-methyl-1-[4-[5-methyl-6-(2-methylpyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea?
The IUPAC name of 3-cyclopropyl-1-methyl-1-[4-[5-methyl-6-(2-methylpyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea (CID 178115776) is 3-cyclopropyl-1-methyl-1-[4-[5-methyl-6-(2-methylpyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 3-cyclopropyl-1-methyl-1-[4-[5-methyl-6-(2-methylpyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea?
The canonical SMILES for 3-cyclopropyl-1-methyl-1-[4-[5-methyl-6-(2-methylpyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea is Cc1c(C(=O)N2CCCC2C)cn2nccc(Oc3ccc(N(C)C(=O)NC4CC4)cc3)c12.
What is the InChIKey of 3-cyclopropyl-1-methyl-1-[4-[5-methyl-6-(2-methylpyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea?
The InChIKey is PXXWBBMHLKOYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-16-5-4-14-29(16)24(31)21-15-30-23(17(21)2)22(12-13-26-30)33-20-10-8-19(9-11-20)28(3)25(32)27-18-6-7-18/h8-13,15-16,18H,4-7,14H2,1-3H3,(H,27,32).
What are the key properties of 3-cyclopropyl-1-methyl-1-[4-[5-methyl-6-(2-methylpyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea?
3-cyclopropyl-1-methyl-1-[4-[5-methyl-6-(2-methylpyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea has a molecular weight of 447.54 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-methyl-1-[4-[5-methyl-6-(2-methylpyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 178115776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).