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

C28H29N7O3 — CID 22179477

IUPAC1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESCc1c(NC(=O)NCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C28H29N7O3/c1-20-25(33-28(36)30-11-12-34-13-15-37-16-14-34)19-35-27(20)26(21(17-29)18-31-35)32-22-7-9-24(10-8-22)38-23-5-3-2-4-6-23/h2-10,18-19,32H,11-16H2,1H3,(H2,30,33,36)
InChIKeyVGOAPBUSZLHPJT-UHFFFAOYSA-N
MW511.59 g/mol
LogP4.50
Rot. Bonds8

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

1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 22179477) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID22179477
Molecular FormulaC28H29N7O3
Molecular Weight511.59 g/mol
Exact Mass511.23
IUPAC Name1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESCc1c(NC(=O)NCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C28H29N7O3/c1-20-25(33-28(36)30-11-12-34-13-15-37-16-14-34)19-35-27(20)26(21(17-29)18-31-35)32-22-7-9-24(10-8-22)38-23-5-3-2-4-6-23/h2-10,18-19,32H,11-16H2,1H3,(H2,30,33,36)
InChIKeyVGOAPBUSZLHPJT-UHFFFAOYSA-N
XLogP4.50
TPSA115.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea (CID 22179477) is 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea is Cc1c(NC(=O)NCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea?
The InChIKey is VGOAPBUSZLHPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-20-25(33-28(36)30-11-12-34-13-15-37-16-14-34)19-35-27(20)26(21(17-29)18-31-35)32-22-7-9-24(10-8-22)38-23-5-3-2-4-6-23/h2-10,18-19,32H,11-16H2,1H3,(H2,30,33,36).
What are the key properties of 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea?
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 511.59 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 22179477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).