tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate

C25H28ClFN4O4 — CID 11191302

IUPACtert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H28ClFN4O4/c1-25(2,3)35-24(32)31-9-7-16(8-10-31)34-22-12-17-20(13-21(22)33-4)28-14-29-23(17)30-15-5-6-19(27)18(26)11-15/h5-6,11-14,16H,7-10H2,1-4H3,(H,28,29,30)
InChIKeyLLTCDTSMNWDXIP-UHFFFAOYSA-N
MW502.97 g/mol
LogP5.95
Rot. Bonds5

About tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate (PubChem CID 11191302) has the molecular formula C25H28ClFN4O4 and a molecular weight of 502.97 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
PubChem CID11191302
Molecular FormulaC25H28ClFN4O4
Molecular Weight502.97 g/mol
Exact Mass502.18
IUPAC Nametert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H28ClFN4O4/c1-25(2,3)35-24(32)31-9-7-16(8-10-31)34-22-12-17-20(13-21(22)33-4)28-14-29-23(17)30-15-5-6-19(27)18(26)11-15/h5-6,11-14,16H,7-10H2,1-4H3,(H,28,29,30)
InChIKeyLLTCDTSMNWDXIP-UHFFFAOYSA-N
XLogP5.95
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.97
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate (CID 11191302) is tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
The InChIKey is LLTCDTSMNWDXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O4/c1-25(2,3)35-24(32)31-9-7-16(8-10-31)34-22-12-17-20(13-21(22)33-4)28-14-29-23(17)30-15-5-6-19(27)18(26)11-15/h5-6,11-14,16H,7-10H2,1-4H3,(H,28,29,30).
What are the key properties of tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate has a molecular weight of 502.97 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11191302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).