3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]butan-1-ol

C28H30FN9O — CID 134590965

IUPAC3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]butan-1-ol
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(CCO)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C28H30FN9O/c1-28(7-12-39,22-3-5-24(29)6-4-22)23-15-30-27(31-16-23)37-10-8-36(9-11-37)26-25-13-20(18-38(25)34-19-32-26)21-14-33-35(2)17-21/h3-6,13-19,39H,7-12H2,1-2H3
InChIKeyQTGWDQDIZGPKBY-UHFFFAOYSA-N
MW527.61 g/mol
LogP3.07
Rot. Bonds7

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

3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]butan-1-ol (PubChem CID 134590965) has the molecular formula C28H30FN9O and a molecular weight of 527.61 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]butan-1-ol.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]butan-1-ol
PubChem CID134590965
Molecular FormulaC28H30FN9O
Molecular Weight527.61 g/mol
Exact Mass527.26
IUPAC Name3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]butan-1-ol
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(CCO)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C28H30FN9O/c1-28(7-12-39,22-3-5-24(29)6-4-22)23-15-30-27(31-16-23)37-10-8-36(9-11-37)26-25-13-20(18-38(25)34-19-32-26)21-14-33-35(2)17-21/h3-6,13-19,39H,7-12H2,1-2H3
InChIKeyQTGWDQDIZGPKBY-UHFFFAOYSA-N
XLogP3.07
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]butan-1-ol 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 3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]butan-1-ol?
The IUPAC name of 3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]butan-1-ol (CID 134590965) is 3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]butan-1-ol.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]butan-1-ol?
The canonical SMILES for 3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]butan-1-ol is Cn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(CCO)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]butan-1-ol?
The InChIKey is QTGWDQDIZGPKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN9O/c1-28(7-12-39,22-3-5-24(29)6-4-22)23-15-30-27(31-16-23)37-10-8-36(9-11-37)26-25-13-20(18-38(25)34-19-32-26)21-14-33-35(2)17-21/h3-6,13-19,39H,7-12H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]butan-1-ol?
3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]butan-1-ol has a molecular weight of 527.61 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]butan-1-ol is sourced from PubChem (CID 134590965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).