2-[4-[6-(N,3-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

C27H29N7OS — CID 44586272

IUPAC2-[4-[6-(N,3-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCc1cccc(N(C)c2cc(N3CCN(CC(=O)Nc4nc(-c5ccccc5)cs4)CC3)ncn2)c1
InChIInChI=1S/C27H29N7OS/c1-20-7-6-10-22(15-20)32(2)24-16-25(29-19-28-24)34-13-11-33(12-14-34)17-26(35)31-27-30-23(18-36-27)21-8-4-3-5-9-21/h3-10,15-16,18-19H,11-14,17H2,1-2H3,(H,30,31,35)
InChIKeyDRPIGQKEHDFTHH-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.44
Rot. Bonds7

About 2-[4-[6-(N,3-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

2-[4-[6-(N,3-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 44586272) has the molecular formula C27H29N7OS and a molecular weight of 499.64 g/mol. Its IUPAC name is 2-[4-[6-(N,3-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[6-(N,3-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID44586272
Molecular FormulaC27H29N7OS
Molecular Weight499.64 g/mol
Exact Mass499.22
IUPAC Name2-[4-[6-(N,3-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCc1cccc(N(C)c2cc(N3CCN(CC(=O)Nc4nc(-c5ccccc5)cs4)CC3)ncn2)c1
InChIInChI=1S/C27H29N7OS/c1-20-7-6-10-22(15-20)32(2)24-16-25(29-19-28-24)34-13-11-33(12-14-34)17-26(35)31-27-30-23(18-36-27)21-8-4-3-5-9-21/h3-10,15-16,18-19H,11-14,17H2,1-2H3,(H,30,31,35)
InChIKeyDRPIGQKEHDFTHH-UHFFFAOYSA-N
XLogP4.44
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(3-methylphenyl)piperazin-1-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 34737670
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 22197140
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetamide
CID 24561171
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 22200140
ethyl 4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 17121909
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 55470537
2-(4-benzylpiperazin-1-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 22198175
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 22199039
2-(4-benzylpiperazin-1-yl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 22198171
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide
CID 30485980
N-(3-methoxypropyl)-2-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 24561151
3-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]benzamide
CID 18267450

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(N,3-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[4-[6-(N,3-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 44586272) is 2-[4-[6-(N,3-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-[6-(N,3-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-[6-(N,3-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is Cc1cccc(N(C)c2cc(N3CCN(CC(=O)Nc4nc(-c5ccccc5)cs4)CC3)ncn2)c1.
What is the InChIKey of 2-[4-[6-(N,3-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is DRPIGQKEHDFTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7OS/c1-20-7-6-10-22(15-20)32(2)24-16-25(29-19-28-24)34-13-11-33(12-14-34)17-26(35)31-27-30-23(18-36-27)21-8-4-3-5-9-21/h3-10,15-16,18-19H,11-14,17H2,1-2H3,(H,30,31,35).
What are the key properties of 2-[4-[6-(N,3-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
2-[4-[6-(N,3-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 499.64 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(N,3-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 44586272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).