4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid

C30H27N7O3 — CID 71525522

IUPAC4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
SMILESCC1CCCN1C2=CC=CC(=N2)NC3=CC(=NN4C3=NC=C4)C5=CC(=CC=C5)C(=O)NC6=CC=C(C=C6)C(=O)O
InChIInChI=1S/C30H27N7O3/c1-19-5-4-15-36(19)27-9-3-8-26(34-27)33-25-18-24(35-37-16-14-31-28(25)37)21-6-2-7-22(17-21)29(38)32-23-12-10-20(11-13-23)30(39)40/h2-3,6-14,16-19H,4-5,15H2,1H3,(H,32,38)(H,33,34)(H,39,40)
InChIKeyXUGAKPAMKMUPTP-UHFFFAOYSA-N
MW533.60 g/mol
LogP4.50
Rot. Bonds7

About 4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid

4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid (PubChem CID 71525522) has the molecular formula C30H27N7O3 and a molecular weight of 533.60 g/mol. Its IUPAC name is 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
PubChem CID71525522
Molecular FormulaC30H27N7O3
Molecular Weight533.60 g/mol
Exact Mass533.22
IUPAC Name4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
SMILESCC1CCCN1C2=CC=CC(=N2)NC3=CC(=NN4C3=NC=C4)C5=CC(=CC=C5)C(=O)NC6=CC=C(C=C6)C(=O)O
InChIInChI=1S/C30H27N7O3/c1-19-5-4-15-36(19)27-9-3-8-26(34-27)33-25-18-24(35-37-16-14-31-28(25)37)21-6-2-7-22(17-21)29(38)32-23-12-10-20(11-13-23)30(39)40/h2-3,6-14,16-19H,4-5,15H2,1H3,(H,32,38)(H,33,34)(H,39,40)
InChIKeyXUGAKPAMKMUPTP-UHFFFAOYSA-N
XLogP4.50
TPSA125.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity883

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 59198979
4-[[8-(1-Propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198994
4-[[8-(1-Cyclopentylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199142
4-[[8-(1-Cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199165
4-(3-(8-(5,6-Dimethoxypyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzamido)benzoic acid
CID 71457142
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CID 118408591
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
4-Cyclohexyl-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 168279014
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CID 24762170
4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
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1-[(3R)-3-[3-[1-(4-acetylphenyl)triazol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid (CID 71525522) is 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid is CC1CCCN1C2=CC=CC(=N2)NC3=CC(=NN4C3=NC=C4)C5=CC(=CC=C5)C(=O)NC6=CC=C(C=C6)C(=O)O.
What is the InChIKey of 4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid?
The InChIKey is XUGAKPAMKMUPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O3/c1-19-5-4-15-36(19)27-9-3-8-26(34-27)33-25-18-24(35-37-16-14-31-28(25)37)21-6-2-7-22(17-21)29(38)32-23-12-10-20(11-13-23)30(39)40/h2-3,6-14,16-19H,4-5,15H2,1H3,(H,32,38)(H,33,34)(H,39,40).
What are the key properties of 4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid?
4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid has a molecular weight of 533.60 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 71525522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).