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

C25H28FN5O3 — CID 174097950

IUPAC1-[2-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol
SMILESNC=C(/C=N/C1CCN(O)CC1)c1cnc(N)c(OCc2cc(C#CC3(O)CC3)ccc2F)c1
InChIInChI=1S/C25H28FN5O3/c26-22-2-1-17(3-6-25(32)7-8-25)11-19(22)16-34-23-12-18(14-30-24(23)28)20(13-27)15-29-21-4-9-31(33)10-5-21/h1-2,11-15,21,32-33H,4-5,7-10,16,27H2,(H2,28,30)/b20-13?,29-15+
InChIKeyXUHYJNYTCOLJLO-SCHZBVSASA-N
MW465.53 g/mol
LogP2.48
Rot. Bonds6

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

1-[2-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol (PubChem CID 174097950) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is 1-[2-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[2-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol
PubChem CID174097950
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name1-[2-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol
SMILESNC=C(/C=N/C1CCN(O)CC1)c1cnc(N)c(OCc2cc(C#CC3(O)CC3)ccc2F)c1
InChIInChI=1S/C25H28FN5O3/c26-22-2-1-17(3-6-25(32)7-8-25)11-19(22)16-34-23-12-18(14-30-24(23)28)20(13-27)15-29-21-4-9-31(33)10-5-21/h1-2,11-15,21,32-33H,4-5,7-10,16,27H2,(H2,28,30)/b20-13?,29-15+
InChIKeyXUHYJNYTCOLJLO-SCHZBVSASA-N
XLogP2.48
TPSA130.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.48
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 1-[2-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol?
The IUPAC name of 1-[2-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol (CID 174097950) is 1-[2-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol.
What is the SMILES notation for 1-[2-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol?
The canonical SMILES for 1-[2-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol is NC=C(/C=N/C1CCN(O)CC1)c1cnc(N)c(OCc2cc(C#CC3(O)CC3)ccc2F)c1.
What is the InChIKey of 1-[2-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol?
The InChIKey is XUHYJNYTCOLJLO-SCHZBVSASA-N. The full InChI is InChI=1S/C25H28FN5O3/c26-22-2-1-17(3-6-25(32)7-8-25)11-19(22)16-34-23-12-18(14-30-24(23)28)20(13-27)15-29-21-4-9-31(33)10-5-21/h1-2,11-15,21,32-33H,4-5,7-10,16,27H2,(H2,28,30)/b20-13?,29-15+.
What are the key properties of 1-[2-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol?
1-[2-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol has a molecular weight of 465.53 g/mol, XLogP of 2.48, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[2-amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol is sourced from PubChem (CID 174097950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).