4-(2-fluoro-6-methoxyphenyl)-N'-methanimidoyl-2-[2-methyl-5-(2-piperazin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-5-carboximidamide

C26H29FN8O2S — CID 91058040

IUPAC4-(2-fluoro-6-methoxyphenyl)-N'-methanimidoyl-2-[2-methyl-5-(2-piperazin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-5-carboximidamide
SMILES[H]/N=C/N=C(\N)c1sc(-c2c(C)nn3ccc(OCCN4CCNCC4)cc23)nc1-c1c(F)cccc1OC
InChIInChI=1S/C26H29FN8O2S/c1-16-21(19-14-17(6-9-35(19)33-16)37-13-12-34-10-7-30-8-11-34)26-32-23(24(38-26)25(29)31-15-28)22-18(27)4-3-5-20(22)36-2/h3-6,9,14-15,30H,7-8,10-13H2,1-2H3,(H3,28,29,31)
InChIKeySQESHYOYCHQZII-UHFFFAOYSA-N
MW536.64 g/mol
LogP3.18
Rot. Bonds9

About 4-(2-fluoro-6-methoxyphenyl)-N'-methanimidoyl-2-[2-methyl-5-(2-piperazin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-5-carboximidamide

4-(2-fluoro-6-methoxyphenyl)-N'-methanimidoyl-2-[2-methyl-5-(2-piperazin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-5-carboximidamide (PubChem CID 91058040) has the molecular formula C26H29FN8O2S and a molecular weight of 536.64 g/mol. Its IUPAC name is 4-(2-fluoro-6-methoxyphenyl)-N'-methanimidoyl-2-[2-methyl-5-(2-piperazin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-5-carboximidamide.

Molecular Properties

Compound Name4-(2-fluoro-6-methoxyphenyl)-N'-methanimidoyl-2-[2-methyl-5-(2-piperazin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-5-carboximidamide
PubChem CID91058040
Molecular FormulaC26H29FN8O2S
Molecular Weight536.64 g/mol
Exact Mass536.21
IUPAC Name4-(2-fluoro-6-methoxyphenyl)-N'-methanimidoyl-2-[2-methyl-5-(2-piperazin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-5-carboximidamide
SMILES[H]/N=C/N=C(\N)c1sc(-c2c(C)nn3ccc(OCCN4CCNCC4)cc23)nc1-c1c(F)cccc1OC
InChIInChI=1S/C26H29FN8O2S/c1-16-21(19-14-17(6-9-35(19)33-16)37-13-12-34-10-7-30-8-11-34)26-32-23(24(38-26)25(29)31-15-28)22-18(27)4-3-5-20(22)36-2/h3-6,9,14-15,30H,7-8,10-13H2,1-2H3,(H3,28,29,31)
InChIKeySQESHYOYCHQZII-UHFFFAOYSA-N
XLogP3.18
TPSA126.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-N'-methanimidoyl-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboximidamide
CID 90913144
4-[2-[3-[4-(2-fluorophenyl)-5-(4H-imidazol-2-yl)-1,3-thiazol-2-yl]-2-methylpyrazolo[1,5-a]pyridin-5-yl]oxyethyl]morpholine
CID 118258053
5-(1H-imidazol-2-yl)-2-[2-methyl-5-(2-piperidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-4-phenyl-1,3-thiazole
CID 118258034
2-[5-[2-(4-fluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazole
CID 66855151
N'-methanimidoyl-2-(2-methyl-5-oxo-1H-pyrazolo[1,5-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboximidamide
CID 136659889
2-[2-methyl-3-[4-phenyl-5-(4H-pyrazol-3-yl)-1,3-thiazol-2-yl]pyrazolo[1,5-a]pyridin-5-yl]oxyethanol
CID 58095053
1-[2-(2,3-difluorophenoxy)ethyl]piperazine
CID 63037635
2-[2-methyl-3-[4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]pyrazolo[1,5-a]pyridin-5-yl]oxyethanol
CID 46865517
2-[5-[2-(4-fluoropiperidin-1-yl)ethoxy]-2-methylpyrazolo[1,5-a]pyridin-3-yl]-4-phenyl-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole;bis(4-methylbenzenesulfonic acid);pyrazolo[1,5-a]pyridine
CID 160558787
[3-(2-piperazin-1-ylethoxy)phenyl]methanamine
CID 143132043
1-[2-(2-fluoro-5-methoxy-4-methylphenyl)ethyl]piperazine
CID 117384381
1-methyl-6-(2-piperazin-1-ylethoxy)indole
CID 155176364

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-6-methoxyphenyl)-N'-methanimidoyl-2-[2-methyl-5-(2-piperazin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-5-carboximidamide?
The IUPAC name of 4-(2-fluoro-6-methoxyphenyl)-N'-methanimidoyl-2-[2-methyl-5-(2-piperazin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-5-carboximidamide (CID 91058040) is 4-(2-fluoro-6-methoxyphenyl)-N'-methanimidoyl-2-[2-methyl-5-(2-piperazin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-5-carboximidamide.
What is the SMILES notation for 4-(2-fluoro-6-methoxyphenyl)-N'-methanimidoyl-2-[2-methyl-5-(2-piperazin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-5-carboximidamide?
The canonical SMILES for 4-(2-fluoro-6-methoxyphenyl)-N'-methanimidoyl-2-[2-methyl-5-(2-piperazin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-5-carboximidamide is [H]/N=C/N=C(\N)c1sc(-c2c(C)nn3ccc(OCCN4CCNCC4)cc23)nc1-c1c(F)cccc1OC.
What is the InChIKey of 4-(2-fluoro-6-methoxyphenyl)-N'-methanimidoyl-2-[2-methyl-5-(2-piperazin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-5-carboximidamide?
The InChIKey is SQESHYOYCHQZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O2S/c1-16-21(19-14-17(6-9-35(19)33-16)37-13-12-34-10-7-30-8-11-34)26-32-23(24(38-26)25(29)31-15-28)22-18(27)4-3-5-20(22)36-2/h3-6,9,14-15,30H,7-8,10-13H2,1-2H3,(H3,28,29,31).
What are the key properties of 4-(2-fluoro-6-methoxyphenyl)-N'-methanimidoyl-2-[2-methyl-5-(2-piperazin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-5-carboximidamide?
4-(2-fluoro-6-methoxyphenyl)-N'-methanimidoyl-2-[2-methyl-5-(2-piperazin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-5-carboximidamide has a molecular weight of 536.64 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-6-methoxyphenyl)-N'-methanimidoyl-2-[2-methyl-5-(2-piperazin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]-1,3-thiazole-5-carboximidamide is sourced from PubChem (CID 91058040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).