tert-butyl N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]carbamate

C26H27N5O2 — CID 78121467

IUPACtert-butyl N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIInChI=1S/C26H27N5O2/c1-17(29-25(32)33-26(2,3)4)18-5-8-22(9-6-18)30-24-28-16-21-15-20(7-10-23(21)31-24)19-11-13-27-14-12-19/h5-17H,1-4H3,(H,29,32)(H,28,30,31)
InChIKeyIAEYTQVLWHKMCR-UHFFFAOYSA-N
MW441.54 g/mol
LogP6.02
Rot. Bonds5

About tert-butyl N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]carbamate

tert-butyl N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]carbamate (PubChem CID 78121467) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]carbamate
PubChem CID78121467
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Nametert-butyl N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIInChI=1S/C26H27N5O2/c1-17(29-25(32)33-26(2,3)4)18-5-8-22(9-6-18)30-24-28-16-21-15-20(7-10-23(21)31-24)19-11-13-27-14-12-19/h5-17H,1-4H3,(H,29,32)(H,28,30,31)
InChIKeyIAEYTQVLWHKMCR-UHFFFAOYSA-N
XLogP6.02
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]carbamate (CID 78121467) is tert-butyl N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1.
What is the InChIKey of tert-butyl N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]carbamate?
The InChIKey is IAEYTQVLWHKMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-17(29-25(32)33-26(2,3)4)18-5-8-22(9-6-18)30-24-28-16-21-15-20(7-10-23(21)31-24)19-11-13-27-14-12-19/h5-17H,1-4H3,(H,29,32)(H,28,30,31).
What are the key properties of tert-butyl N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]carbamate?
tert-butyl N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]carbamate has a molecular weight of 441.54 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]carbamate is sourced from PubChem (CID 78121467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).