4-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol

C25H30FN5O3 — CID 174097943

IUPAC4-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(F)c(COc2cc(C(=CN)/C=N/C3CCN(O)CC3)cnc2N)c1
InChIInChI=1S/C25H30FN5O3/c1-25(2,32)8-5-17-3-4-22(26)19(11-17)16-34-23-12-18(14-30-24(23)28)20(13-27)15-29-21-6-9-31(33)10-7-21/h3-4,11-15,21,32-33H,6-7,9-10,16,27H2,1-2H3,(H2,28,30)/b20-13?,29-15+
InChIKeyUITXUNVXFVEQCI-SCHZBVSASA-N
MW467.55 g/mol
LogP2.73
Rot. Bonds6

About 4-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol

4-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol (PubChem CID 174097943) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 g/mol. Its IUPAC name is 4-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol
PubChem CID174097943
Molecular FormulaC25H30FN5O3
Molecular Weight467.55 g/mol
Exact Mass467.23
IUPAC Name4-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(F)c(COc2cc(C(=CN)/C=N/C3CCN(O)CC3)cnc2N)c1
InChIInChI=1S/C25H30FN5O3/c1-25(2,32)8-5-17-3-4-22(26)19(11-17)16-34-23-12-18(14-30-24(23)28)20(13-27)15-29-21-6-9-31(33)10-7-21/h3-4,11-15,21,32-33H,6-7,9-10,16,27H2,1-2H3,(H2,28,30)/b20-13?,29-15+
InChIKeyUITXUNVXFVEQCI-SCHZBVSASA-N
XLogP2.73
TPSA130.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol (CID 174097943) is 4-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc(F)c(COc2cc(C(=CN)/C=N/C3CCN(O)CC3)cnc2N)c1.
What is the InChIKey of 4-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is UITXUNVXFVEQCI-SCHZBVSASA-N. The full InChI is InChI=1S/C25H30FN5O3/c1-25(2,32)8-5-17-3-4-22(26)19(11-17)16-34-23-12-18(14-30-24(23)28)20(13-27)15-29-21-6-9-31(33)10-7-21/h3-4,11-15,21,32-33H,6-7,9-10,16,27H2,1-2H3,(H2,28,30)/b20-13?,29-15+.
What are the key properties of 4-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol?
4-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 467.55 g/mol, XLogP of 2.73, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 174097943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).