5-[4-[8-(2-fluoro-4-isocyanophenyl)pyrido[3,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

C24H22FN7O2 — CID 58735252

IUPAC5-[4-[8-(2-fluoro-4-isocyanophenyl)pyrido[3,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILES[C-]#[N+]c1ccc(-c2nccc3c(OC4CCN(c5nc(C(C)C)no5)CC4)ncnc23)c(F)c1
InChIInChI=1S/C24H22FN7O2/c1-14(2)22-30-24(34-31-22)32-10-7-16(8-11-32)33-23-18-6-9-27-20(21(18)28-13-29-23)17-5-4-15(26-3)12-19(17)25/h4-6,9,12-14,16H,7-8,10-11H2,1-2H3
InChIKeyXVEOQQDKWKPIPH-UHFFFAOYSA-N
MW459.49 g/mol
LogP4.94
Rot. Bonds5

About 5-[4-[8-(2-fluoro-4-isocyanophenyl)pyrido[3,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[4-[8-(2-fluoro-4-isocyanophenyl)pyrido[3,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 58735252) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is 5-[4-[8-(2-fluoro-4-isocyanophenyl)pyrido[3,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[8-(2-fluoro-4-isocyanophenyl)pyrido[3,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID58735252
Molecular FormulaC24H22FN7O2
Molecular Weight459.49 g/mol
Exact Mass459.18
IUPAC Name5-[4-[8-(2-fluoro-4-isocyanophenyl)pyrido[3,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILES[C-]#[N+]c1ccc(-c2nccc3c(OC4CCN(c5nc(C(C)C)no5)CC4)ncnc23)c(F)c1
InChIInChI=1S/C24H22FN7O2/c1-14(2)22-30-24(34-31-22)32-10-7-16(8-11-32)33-23-18-6-9-27-20(21(18)28-13-29-23)17-5-4-15(26-3)12-19(17)25/h4-6,9,12-14,16H,7-8,10-11H2,1-2H3
InChIKeyXVEOQQDKWKPIPH-UHFFFAOYSA-N
XLogP4.94
TPSA94.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[8-(2-fluoro-4-isocyanophenyl)pyrido[3,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[8-(2-fluoro-4-isocyanophenyl)pyrido[3,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 58735252) is 5-[4-[8-(2-fluoro-4-isocyanophenyl)pyrido[3,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[8-(2-fluoro-4-isocyanophenyl)pyrido[3,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[8-(2-fluoro-4-isocyanophenyl)pyrido[3,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is [C-]#[N+]c1ccc(-c2nccc3c(OC4CCN(c5nc(C(C)C)no5)CC4)ncnc23)c(F)c1.
What is the InChIKey of 5-[4-[8-(2-fluoro-4-isocyanophenyl)pyrido[3,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is XVEOQQDKWKPIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2/c1-14(2)22-30-24(34-31-22)32-10-7-16(8-11-32)33-23-18-6-9-27-20(21(18)28-13-29-23)17-5-4-15(26-3)12-19(17)25/h4-6,9,12-14,16H,7-8,10-11H2,1-2H3.
What are the key properties of 5-[4-[8-(2-fluoro-4-isocyanophenyl)pyrido[3,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[4-[8-(2-fluoro-4-isocyanophenyl)pyrido[3,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 459.49 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[8-(2-fluoro-4-isocyanophenyl)pyrido[3,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 58735252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).