tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate

C25H28ClFN4O3 — CID 166539808

IUPACtert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H28ClFN4O3/c1-25(2,3)34-24(32)31-10-6-7-15(13-31)16-11-17-20(12-21(16)33-4)28-14-29-23(17)30-19-9-5-8-18(26)22(19)27/h5,8-9,11-12,14-15H,6-7,10,13H2,1-4H3,(H,28,29,30)
InChIKeyCQZGNOXVHMIPRT-UHFFFAOYSA-N
MW486.98 g/mol
LogP6.29
Rot. Bonds4

About tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate

tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate (PubChem CID 166539808) has the molecular formula C25H28ClFN4O3 and a molecular weight of 486.98 g/mol. Its IUPAC name is tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate
PubChem CID166539808
Molecular FormulaC25H28ClFN4O3
Molecular Weight486.98 g/mol
Exact Mass486.18
IUPAC Nametert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H28ClFN4O3/c1-25(2,3)34-24(32)31-10-6-7-15(13-31)16-11-17-20(12-21(16)33-4)28-14-29-23(17)30-19-9-5-8-18(26)22(19)27/h5,8-9,11-12,14-15H,6-7,10,13H2,1-4H3,(H,28,29,30)
InChIKeyCQZGNOXVHMIPRT-UHFFFAOYSA-N
XLogP6.29
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 166539588
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 175832578
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166539346
tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166538864
tert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate
CID 69323886
tert-butyl (3R)-4-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-3,4-dioxocyclobuten-1-yl]-3-methylpiperazine-1-carboxylate
CID 155672374
tert-butyl 4-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-1-carboxylate
CID 69045783
tert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate
CID 69047412
tert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate
CID 166539413
(2R,4R)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 67238969
[(3R)-3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-pyridin-4-ylmethanone
CID 11386633

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate (CID 166539808) is tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate?
The InChIKey is CQZGNOXVHMIPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O3/c1-25(2,3)34-24(32)31-10-6-7-15(13-31)16-11-17-20(12-21(16)33-4)28-14-29-23(17)30-19-9-5-8-18(26)22(19)27/h5,8-9,11-12,14-15H,6-7,10,13H2,1-4H3,(H,28,29,30).
What are the key properties of tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate?
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate has a molecular weight of 486.98 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166539808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).