1-[(2S,4R)-2-[(3E,5Z)-4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]hepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidin-1-yl]ethanone

C27H33N7O3 — CID 146646289

IUPAC1-[(2S,4R)-2-[(3E,5Z)-4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]hepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidin-1-yl]ethanone
SMILESC=C(/C=C(\C=C/C)c1cc(-c2ccnn2C2CCOCC2)c2c(N)ncnn12)[C@@H]1C[C@@H](O)CN1C(C)=O
InChIInChI=1S/C27H33N7O3/c1-4-5-19(12-17(2)24-13-21(36)15-32(24)18(3)35)25-14-22(26-27(28)29-16-31-34(25)26)23-6-9-30-33(23)20-7-10-37-11-8-20/h4-6,9,12,14,16,20-21,24,36H,2,7-8,10-11,13,15H2,1,3H3,(H2,28,29,31)/b5-4-,19-12+/t21-,24+/m1/s1
InChIKeyJOFUWIVATAZUQZ-JPYQZMJSSA-N
MW503.61 g/mol
LogP3.02
Rot. Bonds6

About 1-[(2S,4R)-2-[(3E,5Z)-4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]hepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidin-1-yl]ethanone

1-[(2S,4R)-2-[(3E,5Z)-4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]hepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 146646289) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 1-[(2S,4R)-2-[(3E,5Z)-4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]hepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-2-[(3E,5Z)-4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]hepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidin-1-yl]ethanone
PubChem CID146646289
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Name1-[(2S,4R)-2-[(3E,5Z)-4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]hepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidin-1-yl]ethanone
SMILESC=C(/C=C(\C=C/C)c1cc(-c2ccnn2C2CCOCC2)c2c(N)ncnn12)[C@@H]1C[C@@H](O)CN1C(C)=O
InChIInChI=1S/C27H33N7O3/c1-4-5-19(12-17(2)24-13-21(36)15-32(24)18(3)35)25-14-22(26-27(28)29-16-31-34(25)26)23-6-9-30-33(23)20-7-10-37-11-8-20/h4-6,9,12,14,16,20-21,24,36H,2,7-8,10-11,13,15H2,1,3H3,(H2,28,29,31)/b5-4-,19-12+/t21-,24+/m1/s1
InChIKeyJOFUWIVATAZUQZ-JPYQZMJSSA-N
XLogP3.02
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(2S,4R)-2-[(3E,5Z)-4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]hepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-cyclopropylmethanone
CID 130362986
7-(2-chloro-4-pyridinyl)-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 130363169
1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 130363679
1-[4-[[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]-methylamino]piperidin-1-yl]ethanone
CID 130363630
3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenecarboximidamide
CID 130363579
1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-methylpiperidin-4-ol
CID 130363752
7-[3-(2-morpholin-4-ylpropyl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 130363578
3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one
CID 158623082
3-[2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylbutan-2-ol
CID 130363398
N-[1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperidin-4-yl]-N-methyl-2-pyrazin-2-ylacetamide
CID 130363365
7-[3-(3,7-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 130363660
1-[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]piperidin-4-one
CID 130363517

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-[(3E,5Z)-4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]hepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-2-[(3E,5Z)-4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]hepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidin-1-yl]ethanone (CID 146646289) is 1-[(2S,4R)-2-[(3E,5Z)-4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]hepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-2-[(3E,5Z)-4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]hepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-2-[(3E,5Z)-4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]hepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidin-1-yl]ethanone is C=C(/C=C(\C=C/C)c1cc(-c2ccnn2C2CCOCC2)c2c(N)ncnn12)[C@@H]1C[C@@H](O)CN1C(C)=O.
What is the InChIKey of 1-[(2S,4R)-2-[(3E,5Z)-4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]hepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is JOFUWIVATAZUQZ-JPYQZMJSSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-4-5-19(12-17(2)24-13-21(36)15-32(24)18(3)35)25-14-22(26-27(28)29-16-31-34(25)26)23-6-9-30-33(23)20-7-10-37-11-8-20/h4-6,9,12,14,16,20-21,24,36H,2,7-8,10-11,13,15H2,1,3H3,(H2,28,29,31)/b5-4-,19-12+/t21-,24+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-[(3E,5Z)-4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]hepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidin-1-yl]ethanone?
1-[(2S,4R)-2-[(3E,5Z)-4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]hepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 503.61 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-[(3E,5Z)-4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]hepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 146646289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).