3-[8-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid

C24H24N6O3 — CID 71525898

IUPAC3-[8-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESCOCC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)n1
InChIInChI=1S/C24H24N6O3/c1-33-15-18-7-4-11-29(18)22-9-3-8-21(27-22)26-20-14-19(28-30-12-10-25-23(20)30)16-5-2-6-17(13-16)24(31)32/h2-3,5-6,8-10,12-14,18H,4,7,11,15H2,1H3,(H,26,27)(H,31,32)
InChIKeyROHAUFWUPPEQSG-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.85
Rot. Bonds7

About 3-[8-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid

3-[8-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (PubChem CID 71525898) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 3-[8-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[8-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
PubChem CID71525898
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name3-[8-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESCOCC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)n1
InChIInChI=1S/C24H24N6O3/c1-33-15-18-7-4-11-29(18)22-9-3-8-21(27-22)26-20-14-19(28-30-12-10-25-23(20)30)16-5-2-6-17(13-16)24(31)32/h2-3,5-6,8-10,12-14,18H,4,7,11,15H2,1H3,(H,26,27)(H,31,32)
InChIKeyROHAUFWUPPEQSG-UHFFFAOYSA-N
XLogP3.85
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The IUPAC name of 3-[8-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (CID 71525898) is 3-[8-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.
What is the SMILES notation for 3-[8-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The canonical SMILES for 3-[8-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is COCC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)n1.
What is the InChIKey of 3-[8-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The InChIKey is ROHAUFWUPPEQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-33-15-18-7-4-11-29(18)22-9-3-8-21(27-22)26-20-14-19(28-30-12-10-25-23(20)30)16-5-2-6-17(13-16)24(31)32/h2-3,5-6,8-10,12-14,18H,4,7,11,15H2,1H3,(H,26,27)(H,31,32).
What are the key properties of 3-[8-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
3-[8-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid has a molecular weight of 444.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[6-[2-(methoxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is sourced from PubChem (CID 71525898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).