4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

C25H24FN9S — CID 118032889

IUPAC4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESC[C@@H]1CN(c2ncnn3cc(-c4cnn(C)c4)cc23)CCN1c1ncc(Sc2ccccc2F)cn1
InChIInChI=1S/C25H24FN9S/c1-17-13-33(24-22-9-18(15-35(22)31-16-29-24)19-10-30-32(2)14-19)7-8-34(17)25-27-11-20(12-28-25)36-23-6-4-3-5-21(23)26/h3-6,9-12,14-17H,7-8,13H2,1-2H3/t17-/m1/s1
InChIKeyXYMWJDNZUFBSNU-QGZVFWFLSA-N
MW501.60 g/mol
LogP3.93
Rot. Bonds5

About 4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 118032889) has the molecular formula C25H24FN9S and a molecular weight of 501.60 g/mol. Its IUPAC name is 4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
PubChem CID118032889
Molecular FormulaC25H24FN9S
Molecular Weight501.60 g/mol
Exact Mass501.19
IUPAC Name4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESC[C@@H]1CN(c2ncnn3cc(-c4cnn(C)c4)cc23)CCN1c1ncc(Sc2ccccc2F)cn1
InChIInChI=1S/C25H24FN9S/c1-17-13-33(24-22-9-18(15-35(22)31-16-29-24)19-10-30-32(2)14-19)7-8-34(17)25-27-11-20(12-28-25)36-23-6-4-3-5-21(23)26/h3-6,9-12,14-17H,7-8,13H2,1-2H3/t17-/m1/s1
InChIKeyXYMWJDNZUFBSNU-QGZVFWFLSA-N
XLogP3.93
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (CID 118032889) is 4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is C[C@@H]1CN(c2ncnn3cc(-c4cnn(C)c4)cc23)CCN1c1ncc(Sc2ccccc2F)cn1.
What is the InChIKey of 4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is XYMWJDNZUFBSNU-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24FN9S/c1-17-13-33(24-22-9-18(15-35(22)31-16-29-24)19-10-30-32(2)14-19)7-8-34(17)25-27-11-20(12-28-25)36-23-6-4-3-5-21(23)26/h3-6,9-12,14-17H,7-8,13H2,1-2H3/t17-/m1/s1.
What are the key properties of 4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 501.60 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 118032889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).