tert-butyl 2-[[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate

C29H34ClFN4O4 — CID 68963660

IUPACtert-butyl 2-[[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCCC1
InChIInChI=1S/C29H34ClFN4O4/c1-29(2,3)39-28(36)35-12-6-7-19(35)16-37-25-14-21-24(15-26(25)38-20-8-4-5-9-20)32-17-33-27(21)34-18-10-11-23(31)22(30)13-18/h10-11,13-15,17,19-20H,4-9,12,16H2,1-3H3,(H,32,33,34)
InChIKeyUWTORILQGAVGFU-UHFFFAOYSA-N
MW557.07 g/mol
LogP7.27
Rot. Bonds7

About tert-butyl 2-[[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 68963660) has the molecular formula C29H34ClFN4O4 and a molecular weight of 557.07 g/mol. Its IUPAC name is tert-butyl 2-[[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID68963660
Molecular FormulaC29H34ClFN4O4
Molecular Weight557.07 g/mol
Exact Mass556.23
IUPAC Nametert-butyl 2-[[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCCC1
InChIInChI=1S/C29H34ClFN4O4/c1-29(2,3)39-28(36)35-12-6-7-19(35)16-37-25-14-21-24(15-26(25)38-20-8-4-5-9-20)32-17-33-27(21)34-18-10-11-23(31)22(30)13-18/h10-11,13-15,17,19-20H,4-9,12,16H2,1-3H3,(H,32,33,34)
InChIKeyUWTORILQGAVGFU-UHFFFAOYSA-N
XLogP7.27
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.07
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 68963660) is tert-butyl 2-[[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCCC1.
What is the InChIKey of tert-butyl 2-[[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is UWTORILQGAVGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN4O4/c1-29(2,3)39-28(36)35-12-6-7-19(35)16-37-25-14-21-24(15-26(25)38-20-8-4-5-9-20)32-17-33-27(21)34-18-10-11-23(31)22(30)13-18/h10-11,13-15,17,19-20H,4-9,12,16H2,1-3H3,(H,32,33,34).
What are the key properties of tert-butyl 2-[[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 557.07 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68963660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).