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

C24H26ClFN4O2 — CID 68781498

IUPACtert-butyl 4-[[6-chloro-4-(2-fluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc(-c3ccccc3F)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C24H26ClFN4O2/c1-24(2,3)32-23(31)30-12-10-16(11-13-30)27-22-28-20-9-8-15(25)14-18(20)21(29-22)17-6-4-5-7-19(17)26/h4-9,14,16H,10-13H2,1-3H3,(H,27,28,29)
InChIKeyMKRFVFTVYSBCFS-UHFFFAOYSA-N
MW456.95 g/mol
LogP5.90
Rot. Bonds3

About tert-butyl 4-[[6-chloro-4-(2-fluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[6-chloro-4-(2-fluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 68781498) has the molecular formula C24H26ClFN4O2 and a molecular weight of 456.95 g/mol. Its IUPAC name is tert-butyl 4-[[6-chloro-4-(2-fluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-chloro-4-(2-fluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylate
PubChem CID68781498
Molecular FormulaC24H26ClFN4O2
Molecular Weight456.95 g/mol
Exact Mass456.17
IUPAC Nametert-butyl 4-[[6-chloro-4-(2-fluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc(-c3ccccc3F)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C24H26ClFN4O2/c1-24(2,3)32-23(31)30-12-10-16(11-13-30)27-22-28-20-9-8-15(25)14-18(20)21(29-22)17-6-4-5-7-19(17)26/h4-9,14,16H,10-13H2,1-3H3,(H,27,28,29)
InChIKeyMKRFVFTVYSBCFS-UHFFFAOYSA-N
XLogP5.90
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 ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-chloro-4-(2-fluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-chloro-4-(2-fluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylate (CID 68781498) is tert-butyl 4-[[6-chloro-4-(2-fluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-chloro-4-(2-fluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-chloro-4-(2-fluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nc(-c3ccccc3F)c3cc(Cl)ccc3n2)CC1.
What is the InChIKey of tert-butyl 4-[[6-chloro-4-(2-fluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is MKRFVFTVYSBCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O2/c1-24(2,3)32-23(31)30-12-10-16(11-13-30)27-22-28-20-9-8-15(25)14-18(20)21(29-22)17-6-4-5-7-19(17)26/h4-9,14,16H,10-13H2,1-3H3,(H,27,28,29).
What are the key properties of tert-butyl 4-[[6-chloro-4-(2-fluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[6-chloro-4-(2-fluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 456.95 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-chloro-4-(2-fluorophenyl)quinazolin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 68781498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).