tert-butyl N-[2-[[2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]quinazolin-4-yl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid

C37H37F3N6O5 — CID 157309221

IUPACtert-butyl N-[2-[[2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]quinazolin-4-yl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)NCCNc1nc(NCc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C35H36N6O3.C2HF3O2/c1-35(2,3)44-34(43)37-22-21-36-31-29-11-7-8-12-30(29)40-33(41-31)38-23-24-13-19-28(20-14-24)39-32(42)27-17-15-26(16-18-27)25-9-5-4-6-10-25;3-2(4,5)1(6)7/h4-20H,21-23H2,1-3H3,(H,37,43)(H,39,42)(H2,36,38,40,41);(H,6,7)
InChIKeyMGSBAVDGRCDYLW-UHFFFAOYSA-N
MW702.73 g/mol
LogP7.73
Rot. Bonds10

About tert-butyl N-[2-[[2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]quinazolin-4-yl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid

tert-butyl N-[2-[[2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]quinazolin-4-yl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 157309221) has the molecular formula C37H37F3N6O5 and a molecular weight of 702.73 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]quinazolin-4-yl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]quinazolin-4-yl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID157309221
Molecular FormulaC37H37F3N6O5
Molecular Weight702.73 g/mol
Exact Mass702.28
IUPAC Nametert-butyl N-[2-[[2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]quinazolin-4-yl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)NCCNc1nc(NCc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C35H36N6O3.C2HF3O2/c1-35(2,3)44-34(43)37-22-21-36-31-29-11-7-8-12-30(29)40-33(41-31)38-23-24-13-19-28(20-14-24)39-32(42)27-17-15-26(16-18-27)25-9-5-4-6-10-25;3-2(4,5)1(6)7/h4-20H,21-23H2,1-3H3,(H,37,43)(H,39,42)(H2,36,38,40,41);(H,6,7)
InChIKeyMGSBAVDGRCDYLW-UHFFFAOYSA-N
XLogP7.73
TPSA154.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.73
LogP ≤ 57.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-oxo-2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]ethyl]carbamate
CID 108917509
tert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate
CID 57162552
N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]phenyl]-4-thiophen-3-ylbenzamide;2,2,2-trifluoroacetic acid
CID 161246271
tert-butyl N-[[4-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate
CID 25150915
4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 68940813
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
4-(acetamidomethyl)-N-(4-phenylphenyl)benzamide
CID 78805930
(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58794987
methyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate
CID 71690791
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]quinazolin-4-yl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl N-[2-[[2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]quinazolin-4-yl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid (CID 157309221) is tert-butyl N-[2-[[2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]quinazolin-4-yl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl N-[2-[[2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]quinazolin-4-yl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl N-[2-[[2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]quinazolin-4-yl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)NCCNc1nc(NCc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)nc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[[2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]quinazolin-4-yl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is MGSBAVDGRCDYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O3.C2HF3O2/c1-35(2,3)44-34(43)37-22-21-36-31-29-11-7-8-12-30(29)40-33(41-31)38-23-24-13-19-28(20-14-24)39-32(42)27-17-15-26(16-18-27)25-9-5-4-6-10-25;3-2(4,5)1(6)7/h4-20H,21-23H2,1-3H3,(H,37,43)(H,39,42)(H2,36,38,40,41);(H,6,7).
What are the key properties of tert-butyl N-[2-[[2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]quinazolin-4-yl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid?
tert-butyl N-[2-[[2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]quinazolin-4-yl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 702.73 g/mol, XLogP of 7.73, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]quinazolin-4-yl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157309221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).