N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]phenyl]-4-thiophen-3-ylbenzamide;2,2,2-trifluoroacetic acid

C30H26F3N5O3S — CID 161246271

IUPACN-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]phenyl]-4-thiophen-3-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1nc(NCc2ccc(NC(=O)c3ccc(-c4ccsc4)cc3)cc2)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H25N5OS.C2HF3O2/c1-33(2)26-24-5-3-4-6-25(24)31-28(32-26)29-17-19-7-13-23(14-8-19)30-27(34)21-11-9-20(10-12-21)22-15-16-35-18-22;3-2(4,5)1(6)7/h3-16,18H,17H2,1-2H3,(H,30,34)(H,29,31,32);(H,6,7)
InChIKeyLCSLQDHGQPWBCK-UHFFFAOYSA-N
MW593.63 g/mol
LogP6.92
Rot. Bonds7

About N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]phenyl]-4-thiophen-3-ylbenzamide;2,2,2-trifluoroacetic acid

N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]phenyl]-4-thiophen-3-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 161246271) has the molecular formula C30H26F3N5O3S and a molecular weight of 593.63 g/mol. Its IUPAC name is N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]phenyl]-4-thiophen-3-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]phenyl]-4-thiophen-3-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID161246271
Molecular FormulaC30H26F3N5O3S
Molecular Weight593.63 g/mol
Exact Mass593.17
IUPAC NameN-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]phenyl]-4-thiophen-3-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1nc(NCc2ccc(NC(=O)c3ccc(-c4ccsc4)cc3)cc2)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H25N5OS.C2HF3O2/c1-33(2)26-24-5-3-4-6-25(24)31-28(32-26)29-17-19-7-13-23(14-8-19)30-27(34)21-11-9-20(10-12-21)22-15-16-35-18-22;3-2(4,5)1(6)7/h3-16,18H,17H2,1-2H3,(H,30,34)(H,29,31,32);(H,6,7)
InChIKeyLCSLQDHGQPWBCK-UHFFFAOYSA-N
XLogP6.92
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]phenyl]-4-thiophen-3-ylbenzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

tert-butyl N-[2-[[2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]quinazolin-4-yl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid
CID 157309221
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 162316364
N-[4-[[(2-thiophen-3-ylquinazolin-4-yl)amino]methyl]phenyl]acetamide
CID 24632870
N-(4-tert-butylphenyl)-4-thiophen-3-ylbenzamide
CID 142682988
4-(acetamidomethyl)-N-(4-phenylphenyl)benzamide
CID 78805930
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(dimethylamino)benzamide
CID 23996486
4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 68940813
4-cyano-N-[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524268
N-phenyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
CID 46915048
4-[[4-(dimethylamino)quinazolin-2-yl]amino]benzamide
CID 50944573
2-N-ethyl-4-N-methyl-4-N-(thiophen-3-ylmethyl)quinazoline-2,4-diamine
CID 80774533
tert-butyl N-[2-oxo-2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]ethyl]carbamate
CID 108917509

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]phenyl]-4-thiophen-3-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]phenyl]-4-thiophen-3-ylbenzamide;2,2,2-trifluoroacetic acid (CID 161246271) is N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]phenyl]-4-thiophen-3-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]phenyl]-4-thiophen-3-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]phenyl]-4-thiophen-3-ylbenzamide;2,2,2-trifluoroacetic acid is CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(-c4ccsc4)cc3)cc2)nc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]phenyl]-4-thiophen-3-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is LCSLQDHGQPWBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5OS.C2HF3O2/c1-33(2)26-24-5-3-4-6-25(24)31-28(32-26)29-17-19-7-13-23(14-8-19)30-27(34)21-11-9-20(10-12-21)22-15-16-35-18-22;3-2(4,5)1(6)7/h3-16,18H,17H2,1-2H3,(H,30,34)(H,29,31,32);(H,6,7).
What are the key properties of N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]phenyl]-4-thiophen-3-ylbenzamide;2,2,2-trifluoroacetic acid?
N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]phenyl]-4-thiophen-3-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 593.63 g/mol, XLogP of 6.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]phenyl]-4-thiophen-3-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161246271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).