[(2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidin-2-yl]methanol

C23H22FN5O2S — CID 59325505

IUPAC[(2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidin-2-yl]methanol
SMILESOC[C@H]1C[C@@H](Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2nccs2)CCN1
InChIInChI=1S/C23H22FN5O2S/c24-15-2-1-3-16(9-15)28-23-27-12-14-8-19(22-26-6-7-32-22)21(11-20(14)29-23)31-18-4-5-25-17(10-18)13-30/h1-3,6-9,11-12,17-18,25,30H,4-5,10,13H2,(H,27,28,29)/t17-,18+/m1/s1
InChIKeyKNPPOUOHGNRJIW-MSOLQXFVSA-N
MW451.53 g/mol
LogP4.13
Rot. Bonds6

About [(2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidin-2-yl]methanol

[(2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidin-2-yl]methanol (PubChem CID 59325505) has the molecular formula C23H22FN5O2S and a molecular weight of 451.53 g/mol. Its IUPAC name is [(2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidin-2-yl]methanol
PubChem CID59325505
Molecular FormulaC23H22FN5O2S
Molecular Weight451.53 g/mol
Exact Mass451.15
IUPAC Name[(2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidin-2-yl]methanol
SMILESOC[C@H]1C[C@@H](Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2nccs2)CCN1
InChIInChI=1S/C23H22FN5O2S/c24-15-2-1-3-16(9-15)28-23-27-12-14-8-19(22-26-6-7-32-22)21(11-20(14)29-23)31-18-4-5-25-17(10-18)13-30/h1-3,6-9,11-12,17-18,25,30H,4-5,10,13H2,(H,27,28,29)/t17-,18+/m1/s1
InChIKeyKNPPOUOHGNRJIW-MSOLQXFVSA-N
XLogP4.13
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidin-2-yl]methanol?
The IUPAC name of [(2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidin-2-yl]methanol (CID 59325505) is [(2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidin-2-yl]methanol.
What is the SMILES notation for [(2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidin-2-yl]methanol?
The canonical SMILES for [(2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidin-2-yl]methanol is OC[C@H]1C[C@@H](Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2nccs2)CCN1.
What is the InChIKey of [(2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidin-2-yl]methanol?
The InChIKey is KNPPOUOHGNRJIW-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H22FN5O2S/c24-15-2-1-3-16(9-15)28-23-27-12-14-8-19(22-26-6-7-32-22)21(11-20(14)29-23)31-18-4-5-25-17(10-18)13-30/h1-3,6-9,11-12,17-18,25,30H,4-5,10,13H2,(H,27,28,29)/t17-,18+/m1/s1.
What are the key properties of [(2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidin-2-yl]methanol?
[(2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidin-2-yl]methanol has a molecular weight of 451.53 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxypiperidin-2-yl]methanol is sourced from PubChem (CID 59325505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).