tert-butyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate

C28H30FN5O4S — CID 59325611

IUPACtert-butyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2nccs2)C[C@@H]1CO
InChIInChI=1S/C28H30FN5O4S/c1-28(2,3)38-27(36)34-9-7-21(13-20(34)16-35)37-24-14-23-17(11-22(24)25-30-8-10-39-25)15-31-26(33-23)32-19-6-4-5-18(29)12-19/h4-6,8,10-12,14-15,20-21,35H,7,9,13,16H2,1-3H3,(H,31,32,33)/t20-,21?/m1/s1
InChIKeyPXNYJDLFEDFKKT-VQCQRNETSA-N
MW551.64 g/mol
LogP5.78
Rot. Bonds6

About tert-butyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate

tert-butyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 59325611) has the molecular formula C28H30FN5O4S and a molecular weight of 551.64 g/mol. Its IUPAC name is tert-butyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID59325611
Molecular FormulaC28H30FN5O4S
Molecular Weight551.64 g/mol
Exact Mass551.20
IUPAC Nametert-butyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2nccs2)C[C@@H]1CO
InChIInChI=1S/C28H30FN5O4S/c1-28(2,3)38-27(36)34-9-7-21(13-20(34)16-35)37-24-14-23-17(11-22(24)25-30-8-10-39-25)15-31-26(33-23)32-19-6-4-5-18(29)12-19/h4-6,8,10-12,14-15,20-21,35H,7,9,13,16H2,1-3H3,(H,31,32,33)/t20-,21?/m1/s1
InChIKeyPXNYJDLFEDFKKT-VQCQRNETSA-N
XLogP5.78
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate (CID 59325611) is tert-butyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2nccs2)C[C@@H]1CO.
What is the InChIKey of tert-butyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is PXNYJDLFEDFKKT-VQCQRNETSA-N. The full InChI is InChI=1S/C28H30FN5O4S/c1-28(2,3)38-27(36)34-9-7-21(13-20(34)16-35)37-24-14-23-17(11-22(24)25-30-8-10-39-25)15-31-26(33-23)32-19-6-4-5-18(29)12-19/h4-6,8,10-12,14-15,20-21,35H,7,9,13,16H2,1-3H3,(H,31,32,33)/t20-,21?/m1/s1.
What are the key properties of tert-butyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate?
tert-butyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 551.64 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[2-(3-fluoroanilino)-6-(1,3-thiazol-2-yl)quinazolin-7-yl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 59325611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).