2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate

C26H28N8O2S — CID 167691854

IUPAC2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Cc4csc(C(=O)OCCN5CCNCC5)c4)n3)n2)n1
InChIInChI=1S/C26H28N8O2S/c1-18-3-2-4-20(30-18)25-29-8-6-23(33-25)31-22-5-7-28-24(32-22)16-19-15-21(37-17-19)26(35)36-14-13-34-11-9-27-10-12-34/h2-8,15,17,27H,9-14,16H2,1H3,(H,28,29,31,32,33)
InChIKeyXBHXJJJFJUNYJF-UHFFFAOYSA-N
MW516.63 g/mol
LogP3.09
Rot. Bonds9

About 2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate

2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate (PubChem CID 167691854) has the molecular formula C26H28N8O2S and a molecular weight of 516.63 g/mol. Its IUPAC name is 2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate
PubChem CID167691854
Molecular FormulaC26H28N8O2S
Molecular Weight516.63 g/mol
Exact Mass516.21
IUPAC Name2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Cc4csc(C(=O)OCCN5CCNCC5)c4)n3)n2)n1
InChIInChI=1S/C26H28N8O2S/c1-18-3-2-4-20(30-18)25-29-8-6-23(33-25)31-22-5-7-28-24(32-22)16-19-15-21(37-17-19)26(35)36-14-13-34-11-9-27-10-12-34/h2-8,15,17,27H,9-14,16H2,1H3,(H,28,29,31,32,33)
InChIKeyXBHXJJJFJUNYJF-UHFFFAOYSA-N
XLogP3.09
TPSA118.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

Ethyl 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoate
CID 164619714
Ethyl 2,5-dimethyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2432977
(2S)-3-phenylmethoxy-2-[[2-thiophen-2-yl-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidine-4-carbonyl]amino]propanoic acid
CID 60057759
3-Phenylmethoxy-2-[[2-thiophen-2-yl-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidine-4-carbonyl]amino]propanoic acid
CID 69765083
N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 126702609
N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 126702732
N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 126702762
(2S)-3-phenylmethoxy-2-[[2-thiophen-2-yl-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-ium-1-yl]pyrimidine-4-carbonyl]amino]propanoic acid
CID 143140197
N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 146214157
N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-1'-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 156232993
N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[1-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 156233087
N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1'-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 156233094

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate?
The IUPAC name of 2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate (CID 167691854) is 2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for 2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate?
The canonical SMILES for 2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Cc4csc(C(=O)OCCN5CCNCC5)c4)n3)n2)n1.
What is the InChIKey of 2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate?
The InChIKey is XBHXJJJFJUNYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2S/c1-18-3-2-4-20(30-18)25-29-8-6-23(33-25)31-22-5-7-28-24(32-22)16-19-15-21(37-17-19)26(35)36-14-13-34-11-9-27-10-12-34/h2-8,15,17,27H,9-14,16H2,1H3,(H,28,29,31,32,33).
What are the key properties of 2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate?
2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate has a molecular weight of 516.63 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 167691854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).