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

C23H22N6O3 — CID 71525709

IUPAC3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(Nc3cccc(N4CCCC4CO)n3)c3nccn3n2)c1
InChIInChI=1S/C23H22N6O3/c30-14-17-6-3-10-28(17)21-8-2-7-20(26-21)25-19-13-18(27-29-11-9-24-22(19)29)15-4-1-5-16(12-15)23(31)32/h1-2,4-5,7-9,11-13,17,30H,3,6,10,14H2,(H,25,26)(H,31,32)
InChIKeyPLHTZWVYCINKQR-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.19
Rot. Bonds6

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

3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (PubChem CID 71525709) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
PubChem CID71525709
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(Nc3cccc(N4CCCC4CO)n3)c3nccn3n2)c1
InChIInChI=1S/C23H22N6O3/c30-14-17-6-3-10-28(17)21-8-2-7-20(26-21)25-19-13-18(27-29-11-9-24-22(19)29)15-4-1-5-16(12-15)23(31)32/h1-2,4-5,7-9,11-13,17,30H,3,6,10,14H2,(H,25,26)(H,31,32)
InChIKeyPLHTZWVYCINKQR-UHFFFAOYSA-N
XLogP3.19
TPSA115.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The IUPAC name of 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (CID 71525709) is 3-[8-[[6-[2-(hydroxymethyl)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-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The canonical SMILES for 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is O=C(O)c1cccc(-c2cc(Nc3cccc(N4CCCC4CO)n3)c3nccn3n2)c1.
What is the InChIKey of 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The InChIKey is PLHTZWVYCINKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c30-14-17-6-3-10-28(17)21-8-2-7-20(26-21)25-19-13-18(27-29-11-9-24-22(19)29)15-4-1-5-16(12-15)23(31)32/h1-2,4-5,7-9,11-13,17,30H,3,6,10,14H2,(H,25,26)(H,31,32).
What are the key properties of 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid has a molecular weight of 430.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is sourced from PubChem (CID 71525709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).