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4-[4-[5-[(4-fluoro-2-methylphenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

C26H26FN9 — CID 118033594

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[4-[5-[(4-fluoro-2-methylphenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1cc(F)ccc1Cc1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2)nc1
InChIInChI=1S/C26H26FN9/c1-18-9-23(27)4-3-20(18)10-19-12-28-26(29-13-19)35-7-5-34(6-8-35)25-24-11-21(16-36(24)32-17-30-25)22-14-31-33(2)15-22/h3-4,9,11-17H,5-8,10H2,1-2H3
InChIKeyLLMWTCRCHSMEKM-UHFFFAOYSA-N
MW483.56 g/mol
LogP3.28
Rot. Bonds5

About 4-[4-[5-[(4-fluoro-2-methylphenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

4-[4-[5-[(4-fluoro-2-methylphenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 118033594) has the molecular formula C26H26FN9 and a molecular weight of 483.56 g/mol. Its IUPAC name is 4-[4-[5-[(4-fluoro-2-methylphenyl)methyl]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-[(4-fluoro-2-methylphenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
PubChem CID118033594
Molecular FormulaC26H26FN9
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Name4-[4-[5-[(4-fluoro-2-methylphenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1cc(F)ccc1Cc1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2)nc1
InChIInChI=1S/C26H26FN9/c1-18-9-23(27)4-3-20(18)10-19-12-28-26(29-13-19)35-7-5-34(6-8-35)25-24-11-21(16-36(24)32-17-30-25)22-14-31-33(2)15-22/h3-4,9,11-17H,5-8,10H2,1-2H3
InChIKeyLLMWTCRCHSMEKM-UHFFFAOYSA-N
XLogP3.28
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[4-[5-[(4-fluoro-2-methylphenyl)methyl]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-[(4-fluoro-2-methylphenyl)methyl]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-[(4-fluoro-2-methylphenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (CID 118033594) is 4-[4-[5-[(4-fluoro-2-methylphenyl)methyl]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-[(4-fluoro-2-methylphenyl)methyl]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-[(4-fluoro-2-methylphenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is Cc1cc(F)ccc1Cc1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2)nc1.
What is the InChIKey of 4-[4-[5-[(4-fluoro-2-methylphenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is LLMWTCRCHSMEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN9/c1-18-9-23(27)4-3-20(18)10-19-12-28-26(29-13-19)35-7-5-34(6-8-35)25-24-11-21(16-36(24)32-17-30-25)22-14-31-33(2)15-22/h3-4,9,11-17H,5-8,10H2,1-2H3.
What are the key properties of 4-[4-[5-[(4-fluoro-2-methylphenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
4-[4-[5-[(4-fluoro-2-methylphenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 483.56 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(4-fluoro-2-methylphenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 118033594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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