6-[[4-[(3R)-3-amino-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide

C25H31FN8O2 — CID 59624564

IUPAC6-[[4-[(3R)-3-amino-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@@H](N)C(=O)CC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(F)c4)n3n2)CC1
InChIInChI=1S/C25H31FN8O2/c1-14(27)21(35)10-15-2-4-17(5-3-15)31-23-12-19(30-16-6-7-16)24-29-13-20(34(24)33-23)25(36)32-18-8-9-28-22(26)11-18/h8-9,11-17,30H,2-7,10,27H2,1H3,(H,31,33)(H,28,32,36)/t14-,15?,17?/m1/s1
InChIKeyZGDNJCBRTXUOLU-HPUBIQBYSA-N
MW494.58 g/mol
LogP3.37
Rot. Bonds9

About 6-[[4-[(3R)-3-amino-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide

6-[[4-[(3R)-3-amino-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624564) has the molecular formula C25H31FN8O2 and a molecular weight of 494.58 g/mol. Its IUPAC name is 6-[[4-[(3R)-3-amino-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[[4-[(3R)-3-amino-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID59624564
Molecular FormulaC25H31FN8O2
Molecular Weight494.58 g/mol
Exact Mass494.26
IUPAC Name6-[[4-[(3R)-3-amino-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@@H](N)C(=O)CC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(F)c4)n3n2)CC1
InChIInChI=1S/C25H31FN8O2/c1-14(27)21(35)10-15-2-4-17(5-3-15)31-23-12-19(30-16-6-7-16)24-29-13-20(34(24)33-23)25(36)32-18-8-9-28-22(26)11-18/h8-9,11-17,30H,2-7,10,27H2,1H3,(H,31,33)(H,28,32,36)/t14-,15?,17?/m1/s1
InChIKeyZGDNJCBRTXUOLU-HPUBIQBYSA-N
XLogP3.37
TPSA139.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(3R)-3-amino-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-[[4-[(3R)-3-amino-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624564) is 6-[[4-[(3R)-3-amino-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[[4-[(3R)-3-amino-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-[[4-[(3R)-3-amino-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is C[C@@H](N)C(=O)CC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(F)c4)n3n2)CC1.
What is the InChIKey of 6-[[4-[(3R)-3-amino-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is ZGDNJCBRTXUOLU-HPUBIQBYSA-N. The full InChI is InChI=1S/C25H31FN8O2/c1-14(27)21(35)10-15-2-4-17(5-3-15)31-23-12-19(30-16-6-7-16)24-29-13-20(34(24)33-23)25(36)32-18-8-9-28-22(26)11-18/h8-9,11-17,30H,2-7,10,27H2,1H3,(H,31,33)(H,28,32,36)/t14-,15?,17?/m1/s1.
What are the key properties of 6-[[4-[(3R)-3-amino-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
6-[[4-[(3R)-3-amino-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 494.58 g/mol, XLogP of 3.37, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(3R)-3-amino-2-oxobutyl]cyclohexyl]amino]-8-(cyclopropylamino)-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).