[1-(4-methylphenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone

C28H34N8O — CID 58532710

IUPAC[1-(4-methylphenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
SMILESCc1ccc(C2(C(=O)N3CCN(c4nc(Nc5cc(C)[nH]n5)c5cccn5n4)CC3)CCCCC2)cc1
InChIInChI=1S/C28H34N8O/c1-20-8-10-22(11-9-20)28(12-4-3-5-13-28)26(37)34-15-17-35(18-16-34)27-30-25(23-7-6-14-36(23)33-27)29-24-19-21(2)31-32-24/h6-11,14,19H,3-5,12-13,15-18H2,1-2H3,(H2,29,30,31,32,33)
InChIKeyAFWCTYDRQKWGTA-UHFFFAOYSA-N
MW498.64 g/mol
LogP4.36
Rot. Bonds5

About [1-(4-methylphenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone

[1-(4-methylphenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone (PubChem CID 58532710) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is [1-(4-methylphenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-methylphenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
PubChem CID58532710
Molecular FormulaC28H34N8O
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Name[1-(4-methylphenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
SMILESCc1ccc(C2(C(=O)N3CCN(c4nc(Nc5cc(C)[nH]n5)c5cccn5n4)CC3)CCCCC2)cc1
InChIInChI=1S/C28H34N8O/c1-20-8-10-22(11-9-20)28(12-4-3-5-13-28)26(37)34-15-17-35(18-16-34)27-30-25(23-7-6-14-36(23)33-27)29-24-19-21(2)31-32-24/h6-11,14,19H,3-5,12-13,15-18H2,1-2H3,(H2,29,30,31,32,33)
InChIKeyAFWCTYDRQKWGTA-UHFFFAOYSA-N
XLogP4.36
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-(4-methylphenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [1-(4-methylphenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone (CID 58532710) is [1-(4-methylphenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-methylphenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-methylphenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone is Cc1ccc(C2(C(=O)N3CCN(c4nc(Nc5cc(C)[nH]n5)c5cccn5n4)CC3)CCCCC2)cc1.
What is the InChIKey of [1-(4-methylphenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone?
The InChIKey is AFWCTYDRQKWGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O/c1-20-8-10-22(11-9-20)28(12-4-3-5-13-28)26(37)34-15-17-35(18-16-34)27-30-25(23-7-6-14-36(23)33-27)29-24-19-21(2)31-32-24/h6-11,14,19H,3-5,12-13,15-18H2,1-2H3,(H2,29,30,31,32,33).
What are the key properties of [1-(4-methylphenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone?
[1-(4-methylphenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone has a molecular weight of 498.64 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)cyclohexyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 58532710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).