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

C27H32N8O2 — CID 45280322

IUPAC[1-(4-methoxyphenyl)cyclopentyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCN(c4nc(Nc5cc(C)[nH]n5)c5cccn5n4)CC3)CCCC2)cc1
InChIInChI=1S/C27H32N8O2/c1-19-18-23(31-30-19)28-24-22-6-5-13-35(22)32-26(29-24)34-16-14-33(15-17-34)25(36)27(11-3-4-12-27)20-7-9-21(37-2)10-8-20/h5-10,13,18H,3-4,11-12,14-17H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyVVRIZUPGLMHYRD-UHFFFAOYSA-N
MW500.61 g/mol
LogP3.67
Rot. Bonds6

About [1-(4-methoxyphenyl)cyclopentyl]-[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-methoxyphenyl)cyclopentyl]-[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 45280322) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)cyclopentyl]-[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-methoxyphenyl)cyclopentyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
PubChem CID45280322
Molecular FormulaC27H32N8O2
Molecular Weight500.61 g/mol
Exact Mass500.26
IUPAC Name[1-(4-methoxyphenyl)cyclopentyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCN(c4nc(Nc5cc(C)[nH]n5)c5cccn5n4)CC3)CCCC2)cc1
InChIInChI=1S/C27H32N8O2/c1-19-18-23(31-30-19)28-24-22-6-5-13-35(22)32-26(29-24)34-16-14-33(15-17-34)25(36)27(11-3-4-12-27)20-7-9-21(37-2)10-8-20/h5-10,13,18H,3-4,11-12,14-17H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyVVRIZUPGLMHYRD-UHFFFAOYSA-N
XLogP3.67
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-(4-methoxyphenyl)cyclopentyl]-[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-methoxyphenyl)cyclopentyl]-[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-methoxyphenyl)cyclopentyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone (CID 45280322) is [1-(4-methoxyphenyl)cyclopentyl]-[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-methoxyphenyl)cyclopentyl]-[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-methoxyphenyl)cyclopentyl]-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone is COc1ccc(C2(C(=O)N3CCN(c4nc(Nc5cc(C)[nH]n5)c5cccn5n4)CC3)CCCC2)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)cyclopentyl]-[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 VVRIZUPGLMHYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-19-18-23(31-30-19)28-24-22-6-5-13-35(22)32-26(29-24)34-16-14-33(15-17-34)25(36)27(11-3-4-12-27)20-7-9-21(37-2)10-8-20/h5-10,13,18H,3-4,11-12,14-17H2,1-2H3,(H2,28,29,30,31,32).
What are the key properties of [1-(4-methoxyphenyl)cyclopentyl]-[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-methoxyphenyl)cyclopentyl]-[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 500.61 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)cyclopentyl]-[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 45280322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).