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

C48H52Cl2F2N8O4 — CID 175832578

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1.CC(C)(C)OC(=O)N1CCC[C@H](c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1
InChIInChI=1S/2C24H26ClFN4O2/c2*1-24(2,3)32-23(31)30-11-5-6-16(13-30)15-9-10-19-17(12-15)22(28-14-27-19)29-20-8-4-7-18(25)21(20)26/h2*4,7-10,12,14,16H,5-6,11,13H2,1-3H3,(H,27,28,29)/t16-;/m0./s1
InChIKeyLTBZRGAOBGCGTO-NTISSMGPSA-N
MW913.90 g/mol
LogP12.56
Rot. Bonds6

About 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

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 (PubChem CID 175832578) has the molecular formula C48H52Cl2F2N8O4 and a molecular weight of 913.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175832578
Molecular FormulaC48H52Cl2F2N8O4
Molecular Weight913.90 g/mol
Exact Mass912.35
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1.CC(C)(C)OC(=O)N1CCC[C@H](c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1
InChIInChI=1S/2C24H26ClFN4O2/c2*1-24(2,3)32-23(31)30-11-5-6-16(13-30)15-9-10-19-17(12-15)22(28-14-27-19)29-20-8-4-7-18(25)21(20)26/h2*4,7-10,12,14,16H,5-6,11,13H2,1-3H3,(H,27,28,29)/t16-;/m0./s1
InChIKeyLTBZRGAOBGCGTO-NTISSMGPSA-N
XLogP12.56
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.90
LogP ≤ 512.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 166539588
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-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate
CID 166539808
tert-butyl (3R)-3-[4-[2-fluoro-3-(2-trimethylsilylethynyl)anilino]quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166538835
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063
1-[3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 166538763
N-(3-chloro-2-fluorophenyl)-6-[(3S)-piperidin-3-yl]quinazolin-4-amine
CID 166540141
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate
CID 166538633
tert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate
CID 69323886
tert-butyl 3-[4-(5-chloro-2,4-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]piperidine-1-carboxylate
CID 166538629
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCCC(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1.CC(C)(C)OC(=O)N1CCC[C@H](c2ccc3ncnc(Nc4cccc(Cl)c4F)c3c2)C1.
What is the InChIKey of 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?
The InChIKey is LTBZRGAOBGCGTO-NTISSMGPSA-N. The full InChI is InChI=1S/2C24H26ClFN4O2/c2*1-24(2,3)32-23(31)30-11-5-6-16(13-30)15-9-10-19-17(12-15)22(28-14-27-19)29-20-8-4-7-18(25)21(20)26/h2*4,7-10,12,14,16H,5-6,11,13H2,1-3H3,(H,27,28,29)/t16-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 913.90 g/mol, XLogP of 12.56, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175832578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).