2-[2-[4-[3-[4-[5,7-dimethyl-3-(2-oxopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]propoxy]phenyl]-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide

C40H45N7O4 — CID 58299421

IUPAC2-[2-[4-[3-[4-[5,7-dimethyl-3-(2-oxopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]propoxy]phenyl]-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cc1c(-c2ccc(OCCCOc3ccc(-c4nn5c(C)cc(C)nc5c4CC(C)=O)cc3)cc2)nc2c(C)cc(C)nn12
InChIInChI=1S/C40H45N7O4/c1-8-45(9-2)36(49)24-35-38(42-39-25(3)21-27(5)43-47(35)39)31-13-17-33(18-14-31)51-20-10-19-50-32-15-11-30(12-16-32)37-34(23-29(7)48)40-41-26(4)22-28(6)46(40)44-37/h11-18,21-22H,8-10,19-20,23-24H2,1-7H3
InChIKeyZTWMQFFQDIFRGU-UHFFFAOYSA-N
MW687.85 g/mol
LogP6.73
Rot. Bonds14

About 2-[2-[4-[3-[4-[5,7-dimethyl-3-(2-oxopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]propoxy]phenyl]-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide

2-[2-[4-[3-[4-[5,7-dimethyl-3-(2-oxopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]propoxy]phenyl]-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide (PubChem CID 58299421) has the molecular formula C40H45N7O4 and a molecular weight of 687.85 g/mol. Its IUPAC name is 2-[2-[4-[3-[4-[5,7-dimethyl-3-(2-oxopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]propoxy]phenyl]-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[2-[4-[3-[4-[5,7-dimethyl-3-(2-oxopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]propoxy]phenyl]-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide
PubChem CID58299421
Molecular FormulaC40H45N7O4
Molecular Weight687.85 g/mol
Exact Mass687.35
IUPAC Name2-[2-[4-[3-[4-[5,7-dimethyl-3-(2-oxopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]propoxy]phenyl]-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cc1c(-c2ccc(OCCCOc3ccc(-c4nn5c(C)cc(C)nc5c4CC(C)=O)cc3)cc2)nc2c(C)cc(C)nn12
InChIInChI=1S/C40H45N7O4/c1-8-45(9-2)36(49)24-35-38(42-39-25(3)21-27(5)43-47(35)39)31-13-17-33(18-14-31)51-20-10-19-50-32-15-11-30(12-16-32)37-34(23-29(7)48)40-41-26(4)22-28(6)46(40)44-37/h11-18,21-22H,8-10,19-20,23-24H2,1-7H3
InChIKeyZTWMQFFQDIFRGU-UHFFFAOYSA-N
XLogP6.73
TPSA116.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.85
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[3-[4-[5,7-dimethyl-3-(2-oxopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]propoxy]phenyl]-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-[4-[5,7-dimethyl-3-(2-oxopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]propoxy]phenyl]-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[2-[4-[3-[4-[5,7-dimethyl-3-(2-oxopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]propoxy]phenyl]-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide (CID 58299421) is 2-[2-[4-[3-[4-[5,7-dimethyl-3-(2-oxopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]propoxy]phenyl]-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[2-[4-[3-[4-[5,7-dimethyl-3-(2-oxopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]propoxy]phenyl]-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[2-[4-[3-[4-[5,7-dimethyl-3-(2-oxopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]propoxy]phenyl]-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cc1c(-c2ccc(OCCCOc3ccc(-c4nn5c(C)cc(C)nc5c4CC(C)=O)cc3)cc2)nc2c(C)cc(C)nn12.
What is the InChIKey of 2-[2-[4-[3-[4-[5,7-dimethyl-3-(2-oxopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]propoxy]phenyl]-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide?
The InChIKey is ZTWMQFFQDIFRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N7O4/c1-8-45(9-2)36(49)24-35-38(42-39-25(3)21-27(5)43-47(35)39)31-13-17-33(18-14-31)51-20-10-19-50-32-15-11-30(12-16-32)37-34(23-29(7)48)40-41-26(4)22-28(6)46(40)44-37/h11-18,21-22H,8-10,19-20,23-24H2,1-7H3.
What are the key properties of 2-[2-[4-[3-[4-[5,7-dimethyl-3-(2-oxopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]propoxy]phenyl]-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide?
2-[2-[4-[3-[4-[5,7-dimethyl-3-(2-oxopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]propoxy]phenyl]-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide has a molecular weight of 687.85 g/mol, XLogP of 6.73, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-[4-[5,7-dimethyl-3-(2-oxopropyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenoxy]propoxy]phenyl]-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide is sourced from PubChem (CID 58299421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).