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

C28H28FN7O3 — CID 20791410

IUPAC1-[3-cyano-4-[4-(2-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESCc1c(NC(=O)NCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4F)cc3)c12
InChIInChI=1S/C28H28FN7O3/c1-19-24(34-28(37)31-10-11-35-12-14-38-15-13-35)18-36-27(19)26(20(16-30)17-32-36)33-21-6-8-22(9-7-21)39-25-5-3-2-4-23(25)29/h2-9,17-18,33H,10-15H2,1H3,(H2,31,34,37)
InChIKeyJZHFTOALJLSYET-UHFFFAOYSA-N
MW529.58 g/mol
LogP4.64
Rot. Bonds8

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

1-[3-cyano-4-[4-(2-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 20791410) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is 1-[3-cyano-4-[4-(2-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[3-cyano-4-[4-(2-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID20791410
Molecular FormulaC28H28FN7O3
Molecular Weight529.58 g/mol
Exact Mass529.22
IUPAC Name1-[3-cyano-4-[4-(2-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESCc1c(NC(=O)NCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4F)cc3)c12
InChIInChI=1S/C28H28FN7O3/c1-19-24(34-28(37)31-10-11-35-12-14-38-15-13-35)18-36-27(19)26(20(16-30)17-32-36)33-21-6-8-22(9-7-21)39-25-5-3-2-4-23(25)29/h2-9,17-18,33H,10-15H2,1H3,(H2,31,34,37)
InChIKeyJZHFTOALJLSYET-UHFFFAOYSA-N
XLogP4.64
TPSA115.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-4-[4-(2-fluorophenoxy)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-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea (CID 20791410) is 1-[3-cyano-4-[4-(2-fluorophenoxy)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-fluorophenoxy)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-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea is Cc1c(NC(=O)NCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4F)cc3)c12.
What is the InChIKey of 1-[3-cyano-4-[4-(2-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea?
The InChIKey is JZHFTOALJLSYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O3/c1-19-24(34-28(37)31-10-11-35-12-14-38-15-13-35)18-36-27(19)26(20(16-30)17-32-36)33-21-6-8-22(9-7-21)39-25-5-3-2-4-23(25)29/h2-9,17-18,33H,10-15H2,1H3,(H2,31,34,37).
What are the key properties of 1-[3-cyano-4-[4-(2-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea?
1-[3-cyano-4-[4-(2-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 529.58 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-4-[4-(2-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 20791410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).