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

C25H27FN4O2S — CID 169009460

IUPAC4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-fluorobut-3-yn-2-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(O)F)c4)c3)s2)CC1
InChIInChI=1S/C25H27FN4O2S/c1-25(26,31)9-6-17-4-3-5-18(12-17)16-32-21-13-20(14-28-23(21)27)22-15-29-24(33-22)19-7-10-30(2)11-8-19/h3-5,12-15,19,31H,7-8,10-11,16H2,1-2H3,(H2,27,28)
InChIKeyYOVKRNCNWMJLAG-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.20
Rot. Bonds5

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

4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-fluorobut-3-yn-2-ol (PubChem CID 169009460) has the molecular formula C25H27FN4O2S and a molecular weight of 466.58 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]-2-fluorobut-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]-2-fluorobut-3-yn-2-ol
PubChem CID169009460
Molecular FormulaC25H27FN4O2S
Molecular Weight466.58 g/mol
Exact Mass466.18
IUPAC Name4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-fluorobut-3-yn-2-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(O)F)c4)c3)s2)CC1
InChIInChI=1S/C25H27FN4O2S/c1-25(26,31)9-6-17-4-3-5-18(12-17)16-32-21-13-20(14-28-23(21)27)22-15-29-24(33-22)19-7-10-30(2)11-8-19/h3-5,12-15,19,31H,7-8,10-11,16H2,1-2H3,(H2,27,28)
InChIKeyYOVKRNCNWMJLAG-UHFFFAOYSA-N
XLogP4.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.20
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'}

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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]-2-fluorobut-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]-2-fluorobut-3-yn-2-ol (CID 169009460) is 4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-fluorobut-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]-2-fluorobut-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]-2-fluorobut-3-yn-2-ol is CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(O)F)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]-2-fluorobut-3-yn-2-ol?
The InChIKey is YOVKRNCNWMJLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2S/c1-25(26,31)9-6-17-4-3-5-18(12-17)16-32-21-13-20(14-28-23(21)27)22-15-29-24(33-22)19-7-10-30(2)11-8-19/h3-5,12-15,19,31H,7-8,10-11,16H2,1-2H3,(H2,27,28).
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]-2-fluorobut-3-yn-2-ol?
4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-fluorobut-3-yn-2-ol has a molecular weight of 466.58 g/mol, XLogP of 4.20, 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]phenyl]-2-fluorobut-3-yn-2-ol is sourced from PubChem (CID 169009460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).