4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluorophenyl]-2-methylbut-3-yn-2-ol

C26H29FN4O2S — CID 158544327

IUPAC4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluorophenyl]-2-methylbut-3-yn-2-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cc(F)cc(C#CC(C)(C)O)c4)c3)s2)CC1
InChIInChI=1S/C26H29FN4O2S/c1-26(2,32)7-4-17-10-18(12-21(27)11-17)16-33-22-13-20(14-29-24(22)28)23-15-30-25(34-23)19-5-8-31(3)9-6-19/h10-15,19,32H,5-6,8-9,16H2,1-3H3,(H2,28,29)
InChIKeyHOXLBNIOXLNNMO-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.44
Rot. Bonds5

About 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluorophenyl]-2-methylbut-3-yn-2-ol

4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluorophenyl]-2-methylbut-3-yn-2-ol (PubChem CID 158544327) has the molecular formula C26H29FN4O2S and a molecular weight of 480.61 g/mol. Its IUPAC name is 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluorophenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluorophenyl]-2-methylbut-3-yn-2-ol
PubChem CID158544327
Molecular FormulaC26H29FN4O2S
Molecular Weight480.61 g/mol
Exact Mass480.20
IUPAC Name4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluorophenyl]-2-methylbut-3-yn-2-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cc(F)cc(C#CC(C)(C)O)c4)c3)s2)CC1
InChIInChI=1S/C26H29FN4O2S/c1-26(2,32)7-4-17-10-18(12-21(27)11-17)16-33-22-13-20(14-29-24(22)28)23-15-30-25(34-23)19-5-8-31(3)9-6-19/h10-15,19,32H,5-6,8-9,16H2,1-3H3,(H2,28,29)
InChIKeyHOXLBNIOXLNNMO-UHFFFAOYSA-N
XLogP4.44
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-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-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluorophenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluorophenyl]-2-methylbut-3-yn-2-ol (CID 158544327) is 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluorophenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluorophenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluorophenyl]-2-methylbut-3-yn-2-ol is CN1CCC(c2ncc(-c3cnc(N)c(OCc4cc(F)cc(C#CC(C)(C)O)c4)c3)s2)CC1.
What is the InChIKey of 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluorophenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is HOXLBNIOXLNNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2S/c1-26(2,32)7-4-17-10-18(12-21(27)11-17)16-33-22-13-20(14-29-24(22)28)23-15-30-25(34-23)19-5-8-31(3)9-6-19/h10-15,19,32H,5-6,8-9,16H2,1-3H3,(H2,28,29).
What are the key properties of 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluorophenyl]-2-methylbut-3-yn-2-ol?
4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluorophenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 480.61 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluorophenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 158544327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).