5-[4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole

C25H23FN8S — CID 118033616

IUPAC5-[4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole
SMILESCc1ncc(-c2cc3c(N4CCN(c5ncc(Cc6ccc(F)cc6)cn5)CC4)ncnn3c2)s1
InChIInChI=1S/C25H23FN8S/c1-17-27-14-23(35-17)20-11-22-24(30-16-31-34(22)15-20)32-6-8-33(9-7-32)25-28-12-19(13-29-25)10-18-2-4-21(26)5-3-18/h2-5,11-16H,6-10H2,1H3
InChIKeyWGMXIWJLEIYZCO-UHFFFAOYSA-N
MW486.58 g/mol
LogP4.01
Rot. Bonds5

About 5-[4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole

5-[4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole (PubChem CID 118033616) has the molecular formula C25H23FN8S and a molecular weight of 486.58 g/mol. Its IUPAC name is 5-[4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole
PubChem CID118033616
Molecular FormulaC25H23FN8S
Molecular Weight486.58 g/mol
Exact Mass486.18
IUPAC Name5-[4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole
SMILESCc1ncc(-c2cc3c(N4CCN(c5ncc(Cc6ccc(F)cc6)cn5)CC4)ncnn3c2)s1
InChIInChI=1S/C25H23FN8S/c1-17-27-14-23(35-17)20-11-22-24(30-16-31-34(22)15-20)32-6-8-33(9-7-32)25-28-12-19(13-29-25)10-18-2-4-21(26)5-3-18/h2-5,11-16H,6-10H2,1H3
InChIKeyWGMXIWJLEIYZCO-UHFFFAOYSA-N
XLogP4.01
TPSA75.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole (CID 118033616) is 5-[4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole is Cc1ncc(-c2cc3c(N4CCN(c5ncc(Cc6ccc(F)cc6)cn5)CC4)ncnn3c2)s1.
What is the InChIKey of 5-[4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole?
The InChIKey is WGMXIWJLEIYZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8S/c1-17-27-14-23(35-17)20-11-22-24(30-16-31-34(22)15-20)32-6-8-33(9-7-32)25-28-12-19(13-29-25)10-18-2-4-21(26)5-3-18/h2-5,11-16H,6-10H2,1H3.
What are the key properties of 5-[4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole?
5-[4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole has a molecular weight of 486.58 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 118033616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).