4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide

C30H30N8O — CID 71525616

IUPAC4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide
SMILESCC1CCCN1c1cccc(Nc2cc(-c3ccc(C(=O)NCCc4ccncc4)cc3)nn3ccnc23)n1
InChIInChI=1S/C30H30N8O/c1-21-4-3-18-37(21)28-6-2-5-27(35-28)34-26-20-25(36-38-19-17-32-29(26)38)23-7-9-24(10-8-23)30(39)33-16-13-22-11-14-31-15-12-22/h2,5-12,14-15,17,19-21H,3-4,13,16,18H2,1H3,(H,33,39)(H,34,35)
InChIKeyZNOCVNULIMXZAV-UHFFFAOYSA-N
MW518.63 g/mol
LogP4.89
Rot. Bonds8

About 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide

4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide (PubChem CID 71525616) has the molecular formula C30H30N8O and a molecular weight of 518.63 g/mol. Its IUPAC name is 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide
PubChem CID71525616
Molecular FormulaC30H30N8O
Molecular Weight518.63 g/mol
Exact Mass518.25
IUPAC Name4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide
SMILESCC1CCCN1c1cccc(Nc2cc(-c3ccc(C(=O)NCCc4ccncc4)cc3)nn3ccnc23)n1
InChIInChI=1S/C30H30N8O/c1-21-4-3-18-37(21)28-6-2-5-27(35-28)34-26-20-25(36-38-19-17-32-29(26)38)23-7-9-24(10-8-23)30(39)33-16-13-22-11-14-31-15-12-22/h2,5-12,14-15,17,19-21H,3-4,13,16,18H2,1H3,(H,33,39)(H,34,35)
InChIKeyZNOCVNULIMXZAV-UHFFFAOYSA-N
XLogP4.89
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide?
The IUPAC name of 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide (CID 71525616) is 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide.
What is the SMILES notation for 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide?
The canonical SMILES for 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide is CC1CCCN1c1cccc(Nc2cc(-c3ccc(C(=O)NCCc4ccncc4)cc3)nn3ccnc23)n1.
What is the InChIKey of 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide?
The InChIKey is ZNOCVNULIMXZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O/c1-21-4-3-18-37(21)28-6-2-5-27(35-28)34-26-20-25(36-38-19-17-32-29(26)38)23-7-9-24(10-8-23)30(39)33-16-13-22-11-14-31-15-12-22/h2,5-12,14-15,17,19-21H,3-4,13,16,18H2,1H3,(H,33,39)(H,34,35).
What are the key properties of 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide?
4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide has a molecular weight of 518.63 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide is sourced from PubChem (CID 71525616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).