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

C24H26ClFN4O2 — CID 166539588

IUPACtert-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
InChIInChI=1S/C24H26ClFN4O2/c1-24(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/h4,7-10,12,14,16H,5-6,11,13H2,1-3H3,(H,27,28,29)
InChIKeyPAMJKJBEKCZTDU-UHFFFAOYSA-N
MW456.95 g/mol
LogP6.28
Rot. Bonds3

About tert-butyl 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 166539588) has the molecular formula C24H26ClFN4O2 and a molecular weight of 456.95 g/mol. Its IUPAC name is tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
PubChem CID166539588
Molecular FormulaC24H26ClFN4O2
Molecular Weight456.95 g/mol
Exact Mass456.17
IUPAC Nametert-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
InChIInChI=1S/C24H26ClFN4O2/c1-24(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/h4,7-10,12,14,16H,5-6,11,13H2,1-3H3,(H,27,28,29)
InChIKeyPAMJKJBEKCZTDU-UHFFFAOYSA-N
XLogP6.28
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.95
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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 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 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate (CID 166539588) is tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate?
The canonical SMILES for 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.
What is the InChIKey of tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate?
The InChIKey is PAMJKJBEKCZTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O2/c1-24(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/h4,7-10,12,14,16H,5-6,11,13H2,1-3H3,(H,27,28,29).
What are the key properties of tert-butyl 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 456.95 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166539588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).