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

C26H29FN4O2S — CID 159994420

IUPAC4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(O)CF)c4)c3)s2)CC1
InChIInChI=1S/C26H29FN4O2S/c1-26(32,17-27)9-6-18-4-3-5-19(12-18)16-33-22-13-21(14-29-24(22)28)23-15-30-25(34-23)20-7-10-31(2)11-8-20/h3-5,12-15,20,32H,7-8,10-11,16-17H2,1-2H3,(H2,28,29)
InChIKeySZUGKBMDLVPLGE-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.25
Rot. Bonds6

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

4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol (PubChem CID 159994420) 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]phenyl]-1-fluoro-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]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol
PubChem CID159994420
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]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(O)CF)c4)c3)s2)CC1
InChIInChI=1S/C26H29FN4O2S/c1-26(32,17-27)9-6-18-4-3-5-19(12-18)16-33-22-13-21(14-29-24(22)28)23-15-30-25(34-23)20-7-10-31(2)11-8-20/h3-5,12-15,20,32H,7-8,10-11,16-17H2,1-2H3,(H2,28,29)
InChIKeySZUGKBMDLVPLGE-UHFFFAOYSA-N
XLogP4.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.25
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]phenyl]-1-fluoro-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]phenyl]-1-fluoro-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]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol (CID 159994420) is 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-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]phenyl]-1-fluoro-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]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol is CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(O)CF)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]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol?
The InChIKey is SZUGKBMDLVPLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2S/c1-26(32,17-27)9-6-18-4-3-5-19(12-18)16-33-22-13-21(14-29-24(22)28)23-15-30-25(34-23)20-7-10-31(2)11-8-20/h3-5,12-15,20,32H,7-8,10-11,16-17H2,1-2H3,(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]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol?
4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol has a molecular weight of 480.61 g/mol, XLogP of 4.25, 6 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]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 159994420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).