ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate

C26H21N5O2S — CID 51030267

IUPACethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cs1
InChIInChI=1S/C26H21N5O2S/c1-2-33-26(32)25-30-21(16-34-25)23-29-20-13-8-12-19(17-9-4-3-5-10-17)22(20)24(31-23)28-15-18-11-6-7-14-27-18/h3-14,16H,2,15H2,1H3,(H,28,29,31)
InChIKeyHNXIPCPSMZGMOS-UHFFFAOYSA-N
MW467.55 g/mol
LogP5.60
Rot. Bonds7

About ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate

ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate (PubChem CID 51030267) has the molecular formula C26H21N5O2S and a molecular weight of 467.55 g/mol. Its IUPAC name is ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate
PubChem CID51030267
Molecular FormulaC26H21N5O2S
Molecular Weight467.55 g/mol
Exact Mass467.14
IUPAC Nameethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cs1
InChIInChI=1S/C26H21N5O2S/c1-2-33-26(32)25-30-21(16-34-25)23-29-20-13-8-12-19(17-9-4-3-5-10-17)22(20)24(31-23)28-15-18-11-6-7-14-27-18/h3-14,16H,2,15H2,1H3,(H,28,29,31)
InChIKeyHNXIPCPSMZGMOS-UHFFFAOYSA-N
XLogP5.60
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-phenyl-N-(pyridin-2-ylmethyl)-2-(1,3-thiazol-5-yl)quinazolin-4-amine
CID 68204898
N-[6-(3-morpholin-4-ylphenyl)quinazolin-4-yl]-1,3-thiazol-5-amine
CID 145960183
5-methyl-N-[6-(3-morpholin-4-ylphenyl)quinazolin-4-yl]-1,3-thiazol-2-amine
CID 145959982
N-[6-(3-morpholin-4-ylphenyl)quinazolin-4-yl]-1,3-thiazol-2-amine
CID 145961414
(3R)-4-[2-(1H-indol-4-yl)-6-(2-methyl-1,3-thiazol-5-yl)quinazolin-4-yl]-3-methylmorpholine
CID 168285190
US9969749, Example 2-2
CID 130446865
US9969749, Example 2-3
CID 130446903
N-(4-morpholinophenyl)-6-thiazol-2-yl-quinazolin-4-amine
CID 15956170
US12011444, Example 544
CID 141525074
ethyl 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylate
CID 129182129
4-Amino-5-fluoro-6-[2-methyl-5-[[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]quinazoline-2-carboxamide
CID 162767226
[(2R)-4-[3-(8-amino-5-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-yl] 2,2,2-trifluoroacetate
CID 163213166

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate (CID 51030267) is ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cs1.
What is the InChIKey of ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is HNXIPCPSMZGMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2S/c1-2-33-26(32)25-30-21(16-34-25)23-29-20-13-8-12-19(17-9-4-3-5-10-17)22(20)24(31-23)28-15-18-11-6-7-14-27-18/h3-14,16H,2,15H2,1H3,(H,28,29,31).
What are the key properties of ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 51030267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).