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

C24H21FN8S — CID 130243008

IUPAC5-[4-[4-[5-(4-fluorophenyl)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(-c6ccc(F)cc6)cn5)CC4)ncnn3c2)s1
InChIInChI=1S/C24H21FN8S/c1-16-26-13-22(34-16)18-10-21-23(29-15-30-33(21)14-18)31-6-8-32(9-7-31)24-27-11-19(12-28-24)17-2-4-20(25)5-3-17/h2-5,10-15H,6-9H2,1H3
InChIKeyLDAACEHXLWIQLH-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.08
Rot. Bonds4

About 5-[4-[4-[5-(4-fluorophenyl)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)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole (PubChem CID 130243008) has the molecular formula C24H21FN8S and a molecular weight of 472.55 g/mol. Its IUPAC name is 5-[4-[4-[5-(4-fluorophenyl)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)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole
PubChem CID130243008
Molecular FormulaC24H21FN8S
Molecular Weight472.55 g/mol
Exact Mass472.16
IUPAC Name5-[4-[4-[5-(4-fluorophenyl)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(-c6ccc(F)cc6)cn5)CC4)ncnn3c2)s1
InChIInChI=1S/C24H21FN8S/c1-16-26-13-22(34-16)18-10-21-23(29-15-30-33(21)14-18)31-6-8-32(9-7-31)24-27-11-19(12-28-24)17-2-4-20(25)5-3-17/h2-5,10-15H,6-9H2,1H3
InChIKeyLDAACEHXLWIQLH-UHFFFAOYSA-N
XLogP4.08
TPSA75.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[4-[4-[5-(4-fluorophenyl)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)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)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole (CID 130243008) is 5-[4-[4-[5-(4-fluorophenyl)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)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)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(-c6ccc(F)cc6)cn5)CC4)ncnn3c2)s1.
What is the InChIKey of 5-[4-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-methyl-1,3-thiazole?
The InChIKey is LDAACEHXLWIQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN8S/c1-16-26-13-22(34-16)18-10-21-23(29-15-30-33(21)14-18)31-6-8-32(9-7-31)24-27-11-19(12-28-24)17-2-4-20(25)5-3-17/h2-5,10-15H,6-9H2,1H3.
What are the key properties of 5-[4-[4-[5-(4-fluorophenyl)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)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 472.55 g/mol, XLogP of 4.08, 4 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)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 130243008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).