6-(cyclohexylamino)-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide

C31H31FN8O2 — CID 143846783

IUPAC6-(cyclohexylamino)-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(CN(c2ccccn2)c2cc(NC3CCCCC3)nn3c(C(=O)Nc4ccnc(F)c4)cnc23)cc1
InChIInChI=1S/C31H31FN8O2/c1-42-24-12-10-21(11-13-24)20-39(29-9-5-6-15-34-29)25-18-28(36-22-7-3-2-4-8-22)38-40-26(19-35-30(25)40)31(41)37-23-14-16-33-27(32)17-23/h5-6,9-19,22H,2-4,7-8,20H2,1H3,(H,36,38)(H,33,37,41)
InChIKeyFYWXTSOWBWOMTR-UHFFFAOYSA-N
MW566.64 g/mol
LogP6.00
Rot. Bonds9

About 6-(cyclohexylamino)-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide

6-(cyclohexylamino)-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 143846783) has the molecular formula C31H31FN8O2 and a molecular weight of 566.64 g/mol. Its IUPAC name is 6-(cyclohexylamino)-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(cyclohexylamino)-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID143846783
Molecular FormulaC31H31FN8O2
Molecular Weight566.64 g/mol
Exact Mass566.26
IUPAC Name6-(cyclohexylamino)-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(CN(c2ccccn2)c2cc(NC3CCCCC3)nn3c(C(=O)Nc4ccnc(F)c4)cnc23)cc1
InChIInChI=1S/C31H31FN8O2/c1-42-24-12-10-21(11-13-24)20-39(29-9-5-6-15-34-29)25-18-28(36-22-7-3-2-4-8-22)38-40-26(19-35-30(25)40)31(41)37-23-14-16-33-27(32)17-23/h5-6,9-19,22H,2-4,7-8,20H2,1H3,(H,36,38)(H,33,37,41)
InChIKeyFYWXTSOWBWOMTR-UHFFFAOYSA-N
XLogP6.00
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.64
LogP ≤ 56.00
H-Bond Donors ≤ 52
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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Related Compounds

US10774086, Example 24
CID 139465947
7-(difluoromethyl)-5-(4-methoxyphenyl)-3-[(2-methyl-1H-imidazol-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 1259791
N-(4-(4-methylpiperazin-1-yl)benzyl)-3-(4-(trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-amine
CID 44530412
N-[3-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66555956
N-[3-(2-methoxy-4-pyridinyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328415
N-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328520
N-[[4-(4-fluorophenoxy)phenyl]methyl]-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 71761821
1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203369
N-[(3R)-1-[3-(6-methoxy-3-pyridinyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217254
1-amino-N-[2-(4-methoxyphenyl)ethyl]pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 168297407
7-(difluoromethyl)-N-(4-methoxybenzyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1093979
1-[2-[4-[5-(Dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
CID 78322880

Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexylamino)-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-(cyclohexylamino)-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 143846783) is 6-(cyclohexylamino)-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-(cyclohexylamino)-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-(cyclohexylamino)-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide is COc1ccc(CN(c2ccccn2)c2cc(NC3CCCCC3)nn3c(C(=O)Nc4ccnc(F)c4)cnc23)cc1.
What is the InChIKey of 6-(cyclohexylamino)-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is FYWXTSOWBWOMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN8O2/c1-42-24-12-10-21(11-13-24)20-39(29-9-5-6-15-34-29)25-18-28(36-22-7-3-2-4-8-22)38-40-26(19-35-30(25)40)31(41)37-23-14-16-33-27(32)17-23/h5-6,9-19,22H,2-4,7-8,20H2,1H3,(H,36,38)(H,33,37,41).
What are the key properties of 6-(cyclohexylamino)-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
6-(cyclohexylamino)-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 566.64 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexylamino)-N-(2-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 143846783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).