N-[(2,4-dimethoxyphenyl)methyl]-5-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide

C27H30N6O4S — CID 86696366

IUPACN-[(2,4-dimethoxyphenyl)methyl]-5-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(-c3cnc4ccc(NCCCN5CCCC5=O)nn34)s2)c(OC)c1
InChIInChI=1S/C27H30N6O4S/c1-36-19-7-6-18(21(15-19)37-2)16-30-27(35)23-9-8-22(38-23)20-17-29-25-11-10-24(31-33(20)25)28-12-4-14-32-13-3-5-26(32)34/h6-11,15,17H,3-5,12-14,16H2,1-2H3,(H,28,31)(H,30,35)
InChIKeyCJDIXCYMJRNROM-UHFFFAOYSA-N
MW534.64 g/mol
LogP3.83
Rot. Bonds11

About N-[(2,4-dimethoxyphenyl)methyl]-5-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide

N-[(2,4-dimethoxyphenyl)methyl]-5-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide (PubChem CID 86696366) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-5-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-5-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide
PubChem CID86696366
Molecular FormulaC27H30N6O4S
Molecular Weight534.64 g/mol
Exact Mass534.20
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-5-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(-c3cnc4ccc(NCCCN5CCCC5=O)nn34)s2)c(OC)c1
InChIInChI=1S/C27H30N6O4S/c1-36-19-7-6-18(21(15-19)37-2)16-30-27(35)23-9-8-22(38-23)20-17-29-25-11-10-24(31-33(20)25)28-12-4-14-32-13-3-5-26(32)34/h6-11,15,17H,3-5,12-14,16H2,1-2H3,(H,28,31)(H,30,35)
InChIKeyCJDIXCYMJRNROM-UHFFFAOYSA-N
XLogP3.83
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-5-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-5-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide (CID 86696366) is N-[(2,4-dimethoxyphenyl)methyl]-5-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-5-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-5-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide is COc1ccc(CNC(=O)c2ccc(-c3cnc4ccc(NCCCN5CCCC5=O)nn34)s2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-5-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide?
The InChIKey is CJDIXCYMJRNROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-36-19-7-6-18(21(15-19)37-2)16-30-27(35)23-9-8-22(38-23)20-17-29-25-11-10-24(31-33(20)25)28-12-4-14-32-13-3-5-26(32)34/h6-11,15,17H,3-5,12-14,16H2,1-2H3,(H,28,31)(H,30,35).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-5-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide?
N-[(2,4-dimethoxyphenyl)methyl]-5-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-5-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 86696366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).