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

C29H31N7O4 — CID 20791416

IUPAC1-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESCOc1cccc(Oc2ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN5CCOCC5)c(C)c34)cc2)c1
InChIInChI=1S/C29H31N7O4/c1-20-26(34-29(37)31-10-11-35-12-14-39-15-13-35)19-36-28(20)27(21(17-30)18-32-36)33-22-6-8-23(9-7-22)40-25-5-3-4-24(16-25)38-2/h3-9,16,18-19,33H,10-15H2,1-2H3,(H2,31,34,37)
InChIKeyLRNCHQCDHRZUAV-UHFFFAOYSA-N
MW541.61 g/mol
LogP4.51
Rot. Bonds9

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

1-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 20791416) has the molecular formula C29H31N7O4 and a molecular weight of 541.61 g/mol. Its IUPAC name is 1-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID20791416
Molecular FormulaC29H31N7O4
Molecular Weight541.61 g/mol
Exact Mass541.24
IUPAC Name1-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESCOc1cccc(Oc2ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN5CCOCC5)c(C)c34)cc2)c1
InChIInChI=1S/C29H31N7O4/c1-20-26(34-29(37)31-10-11-35-12-14-39-15-13-35)19-36-28(20)27(21(17-30)18-32-36)33-22-6-8-23(9-7-22)40-25-5-3-4-24(16-25)38-2/h3-9,16,18-19,33H,10-15H2,1-2H3,(H2,31,34,37)
InChIKeyLRNCHQCDHRZUAV-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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-4-[4-(3-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-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea (CID 20791416) is 1-[3-cyano-4-[4-(3-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-(3-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-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea is COc1cccc(Oc2ccc(Nc3c(C#N)cnn4cc(NC(=O)NCCN5CCOCC5)c(C)c34)cc2)c1.
What is the InChIKey of 1-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea?
The InChIKey is LRNCHQCDHRZUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O4/c1-20-26(34-29(37)31-10-11-35-12-14-39-15-13-35)19-36-28(20)27(21(17-30)18-32-36)33-22-6-8-23(9-7-22)40-25-5-3-4-24(16-25)38-2/h3-9,16,18-19,33H,10-15H2,1-2H3,(H2,31,34,37).
What are the key properties of 1-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea?
1-[3-cyano-4-[4-(3-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-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 20791416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).