1-[4-[[4-[7-cyclohexyl-2-(2-methoxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone

C28H38N6O2 — CID 138554042

IUPAC1-[4-[[4-[7-cyclohexyl-2-(2-methoxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone
SMILESCOCCNc1ncc2c(-c3ccc(CN4CCN(C(C)=O)CC4)cc3)cc(C3CCCCC3)n2n1
InChIInChI=1S/C28H38N6O2/c1-21(35)33-15-13-32(14-16-33)20-22-8-10-23(11-9-22)25-18-26(24-6-4-3-5-7-24)34-27(25)19-30-28(31-34)29-12-17-36-2/h8-11,18-19,24H,3-7,12-17,20H2,1-2H3,(H,29,31)
InChIKeyWTIKHIAVHDDJOF-UHFFFAOYSA-N
MW490.65 g/mol
LogP4.17
Rot. Bonds8

About 1-[4-[[4-[7-cyclohexyl-2-(2-methoxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone

1-[4-[[4-[7-cyclohexyl-2-(2-methoxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 138554042) has the molecular formula C28H38N6O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 1-[4-[[4-[7-cyclohexyl-2-(2-methoxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[7-cyclohexyl-2-(2-methoxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID138554042
Molecular FormulaC28H38N6O2
Molecular Weight490.65 g/mol
Exact Mass490.31
IUPAC Name1-[4-[[4-[7-cyclohexyl-2-(2-methoxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone
SMILESCOCCNc1ncc2c(-c3ccc(CN4CCN(C(C)=O)CC4)cc3)cc(C3CCCCC3)n2n1
InChIInChI=1S/C28H38N6O2/c1-21(35)33-15-13-32(14-16-33)20-22-8-10-23(11-9-22)25-18-26(24-6-4-3-5-7-24)34-27(25)19-30-28(31-34)29-12-17-36-2/h8-11,18-19,24H,3-7,12-17,20H2,1-2H3,(H,29,31)
InChIKeyWTIKHIAVHDDJOF-UHFFFAOYSA-N
XLogP4.17
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[[4-[7-cyclohexyl-2-(2-methoxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

4-[2-(1-methoxypropan-2-ylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138544508
4-[2-(2-methoxyethylamino)-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178724
2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 155178883
4-[5-[2-(cyclopentylmethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 158549649
5-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]-1-methylpyridin-2-one
CID 155178818
ethyl 3-[4-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-(3-methoxypropoxy)phenyl]propanoate
CID 66906685
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(1-morpholin-4-ylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178755
N-cyclohexyl-2-(2-methoxyethylamino)pyrimidine-5-carboxamide
CID 109250278
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178659
[2-(2-methoxyethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249905
(4-benzylpiperazin-1-yl)-[5-(2-methoxyethylamino)-3-pyridinyl]methanone
CID 109227858
cyclohexyl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398878

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[7-cyclohexyl-2-(2-methoxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[7-cyclohexyl-2-(2-methoxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone (CID 138554042) is 1-[4-[[4-[7-cyclohexyl-2-(2-methoxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[7-cyclohexyl-2-(2-methoxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[7-cyclohexyl-2-(2-methoxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone is COCCNc1ncc2c(-c3ccc(CN4CCN(C(C)=O)CC4)cc3)cc(C3CCCCC3)n2n1.
What is the InChIKey of 1-[4-[[4-[7-cyclohexyl-2-(2-methoxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is WTIKHIAVHDDJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O2/c1-21(35)33-15-13-32(14-16-33)20-22-8-10-23(11-9-22)25-18-26(24-6-4-3-5-7-24)34-27(25)19-30-28(31-34)29-12-17-36-2/h8-11,18-19,24H,3-7,12-17,20H2,1-2H3,(H,29,31).
What are the key properties of 1-[4-[[4-[7-cyclohexyl-2-(2-methoxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[4-[7-cyclohexyl-2-(2-methoxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 490.65 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[7-cyclohexyl-2-(2-methoxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 138554042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).