4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

C27H28FN9 — CID 118032872

IUPAC4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(C)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C27H28FN9/c1-27(2,21-4-6-23(28)7-5-21)22-14-29-26(30-15-22)36-10-8-35(9-11-36)25-24-12-19(17-37(24)33-18-31-25)20-13-32-34(3)16-20/h4-7,12-18H,8-11H2,1-3H3
InChIKeyHSRIDXJQMWAPFZ-UHFFFAOYSA-N
MW497.58 g/mol
LogP3.71
Rot. Bonds5

About 4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 118032872) has the molecular formula C27H28FN9 and a molecular weight of 497.58 g/mol. Its IUPAC name is 4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
PubChem CID118032872
Molecular FormulaC27H28FN9
Molecular Weight497.58 g/mol
Exact Mass497.25
IUPAC Name4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(C)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C27H28FN9/c1-27(2,21-4-6-23(28)7-5-21)22-14-29-26(30-15-22)36-10-8-35(9-11-36)25-24-12-19(17-37(24)33-18-31-25)20-13-32-34(3)16-20/h4-7,12-18H,8-11H2,1-3H3
InChIKeyHSRIDXJQMWAPFZ-UHFFFAOYSA-N
XLogP3.71
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (CID 118032872) is 4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is Cn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(C)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of 4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is HSRIDXJQMWAPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN9/c1-27(2,21-4-6-23(28)7-5-21)22-14-29-26(30-15-22)36-10-8-35(9-11-36)25-24-12-19(17-37(24)33-18-31-25)20-13-32-34(3)16-20/h4-7,12-18H,8-11H2,1-3H3.
What are the key properties of 4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 497.58 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 118032872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).