6-[[6-[(4-aminocyclohexyl)amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-8-yl]amino]pyridine-3-carboxylic acid

C24H24FN9O3 — CID 59624473

IUPAC6-[[6-[(4-aminocyclohexyl)amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-8-yl]amino]pyridine-3-carboxylic acid
SMILESNC1CCC(Nc2cc(Nc3ccc(C(=O)O)cn3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1
InChIInChI=1S/C24H24FN9O3/c25-16-11-27-8-7-17(16)32-23(35)19-12-29-22-18(31-20-6-1-13(10-28-20)24(36)37)9-21(33-34(19)22)30-15-4-2-14(26)3-5-15/h1,6-12,14-15H,2-5,26H2,(H,28,31)(H,30,33)(H,36,37)(H,27,32,35)
InChIKeyBGCPAXWHFDIIOK-UHFFFAOYSA-N
MW505.51 g/mol
LogP3.03
Rot. Bonds7

About 6-[[6-[(4-aminocyclohexyl)amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-8-yl]amino]pyridine-3-carboxylic acid

6-[[6-[(4-aminocyclohexyl)amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-8-yl]amino]pyridine-3-carboxylic acid (PubChem CID 59624473) has the molecular formula C24H24FN9O3 and a molecular weight of 505.51 g/mol. Its IUPAC name is 6-[[6-[(4-aminocyclohexyl)amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-8-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[6-[(4-aminocyclohexyl)amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-8-yl]amino]pyridine-3-carboxylic acid
PubChem CID59624473
Molecular FormulaC24H24FN9O3
Molecular Weight505.51 g/mol
Exact Mass505.20
IUPAC Name6-[[6-[(4-aminocyclohexyl)amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-8-yl]amino]pyridine-3-carboxylic acid
SMILESNC1CCC(Nc2cc(Nc3ccc(C(=O)O)cn3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1
InChIInChI=1S/C24H24FN9O3/c25-16-11-27-8-7-17(16)32-23(35)19-12-29-22-18(31-20-6-1-13(10-28-20)24(36)37)9-21(33-34(19)22)30-15-4-2-14(26)3-5-15/h1,6-12,14-15H,2-5,26H2,(H,28,31)(H,30,33)(H,36,37)(H,27,32,35)
InChIKeyBGCPAXWHFDIIOK-UHFFFAOYSA-N
XLogP3.03
TPSA172.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 53.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-[(4-aminocyclohexyl)amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-8-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[6-[(4-aminocyclohexyl)amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-8-yl]amino]pyridine-3-carboxylic acid (CID 59624473) is 6-[[6-[(4-aminocyclohexyl)amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-8-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[6-[(4-aminocyclohexyl)amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-8-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[6-[(4-aminocyclohexyl)amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-8-yl]amino]pyridine-3-carboxylic acid is NC1CCC(Nc2cc(Nc3ccc(C(=O)O)cn3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1.
What is the InChIKey of 6-[[6-[(4-aminocyclohexyl)amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-8-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is BGCPAXWHFDIIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN9O3/c25-16-11-27-8-7-17(16)32-23(35)19-12-29-22-18(31-20-6-1-13(10-28-20)24(36)37)9-21(33-34(19)22)30-15-4-2-14(26)3-5-15/h1,6-12,14-15H,2-5,26H2,(H,28,31)(H,30,33)(H,36,37)(H,27,32,35).
What are the key properties of 6-[[6-[(4-aminocyclohexyl)amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-8-yl]amino]pyridine-3-carboxylic acid?
6-[[6-[(4-aminocyclohexyl)amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-8-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 505.51 g/mol, XLogP of 3.03, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[(4-aminocyclohexyl)amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-8-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 59624473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).