tert-butyl 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate

C27H28FN5O3S — CID 68595310

IUPACtert-butyl 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2cscn2)CC1
InChIInChI=1S/C27H28FN5O3S/c1-27(2,3)36-26(34)33-9-7-20(8-10-33)35-24-13-22-17(11-21(24)23-15-37-16-30-23)14-29-25(32-22)31-19-6-4-5-18(28)12-19/h4-6,11-16,20H,7-10H2,1-3H3,(H,29,31,32)
InChIKeySJJCDYBYZVWPSE-UHFFFAOYSA-N
MW521.62 g/mol
LogP6.41
Rot. Bonds5

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

tert-butyl 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate (PubChem CID 68595310) has the molecular formula C27H28FN5O3S and a molecular weight of 521.62 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate
PubChem CID68595310
Molecular FormulaC27H28FN5O3S
Molecular Weight521.62 g/mol
Exact Mass521.19
IUPAC Nametert-butyl 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2cscn2)CC1
InChIInChI=1S/C27H28FN5O3S/c1-27(2,3)36-26(34)33-9-7-20(8-10-33)35-24-13-22-17(11-21(24)23-15-37-16-30-23)14-29-25(32-22)31-19-6-4-5-18(28)12-19/h4-6,11-16,20H,7-10H2,1-3H3,(H,29,31,32)
InChIKeySJJCDYBYZVWPSE-UHFFFAOYSA-N
XLogP6.41
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate (CID 68595310) is tert-butyl 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc3nc(Nc4cccc(F)c4)ncc3cc2-c2cscn2)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate?
The InChIKey is SJJCDYBYZVWPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3S/c1-27(2,3)36-26(34)33-9-7-20(8-10-33)35-24-13-22-17(11-21(24)23-15-37-16-30-23)14-29-25(32-22)31-19-6-4-5-18(28)12-19/h4-6,11-16,20H,7-10H2,1-3H3,(H,29,31,32).
What are the key properties of tert-butyl 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate has a molecular weight of 521.62 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-fluoroanilino)-6-(1,3-thiazol-4-yl)quinazolin-7-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 68595310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).