2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one

C29H25N7OS — CID 139497059

IUPAC2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccs2)nc(C2CCCN(Cc3cn(-c4ncc(C#Cc5ccccc5)cn4)cn3)C2)[nH]1
InChIInChI=1S/C29H25N7OS/c37-27-14-25(26-9-5-13-38-26)33-28(34-27)23-8-4-12-35(17-23)18-24-19-36(20-32-24)29-30-15-22(16-31-29)11-10-21-6-2-1-3-7-21/h1-3,5-7,9,13-16,19-20,23H,4,8,12,17-18H2,(H,33,34,37)
InChIKeyIRWNUHRVTAMCPY-UHFFFAOYSA-N
MW519.63 g/mol
LogP4.25
Rot. Bonds5

About 2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one

2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (PubChem CID 139497059) has the molecular formula C29H25N7OS and a molecular weight of 519.63 g/mol. Its IUPAC name is 2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
PubChem CID139497059
Molecular FormulaC29H25N7OS
Molecular Weight519.63 g/mol
Exact Mass519.18
IUPAC Name2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccs2)nc(C2CCCN(Cc3cn(-c4ncc(C#Cc5ccccc5)cn4)cn3)C2)[nH]1
InChIInChI=1S/C29H25N7OS/c37-27-14-25(26-9-5-13-38-26)33-28(34-27)23-8-4-12-35(17-23)18-24-19-36(20-32-24)29-30-15-22(16-31-29)11-10-21-6-2-1-3-7-21/h1-3,5-7,9,13-16,19-20,23H,4,8,12,17-18H2,(H,33,34,37)
InChIKeyIRWNUHRVTAMCPY-UHFFFAOYSA-N
XLogP4.25
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one with MolForge

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Related Compounds

N-(3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl)thiophene-2-carboxamide
CID 7080336
8-(2-Phenylethyl)-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one
CID 3234407
N-(3-imidazo[1,2-a]pyrimidin-2-ylphenyl)thiophene-2-carboxamide
CID 7080190
4-Amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-thiophen-3-ylimidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 89443041
6-Phenyl-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3233168
6-(2-Phenylethyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3233446
2-Anilino-6-(2-phenylethyl)-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3233709
N-[3-(3-thiophen-2-ylimidazo[1,2-a]pyrazin-6-yl)phenyl]acetamide
CID 155562633
Ribocil
CID 136881500
2-[4-[6-(1-Benzothiophen-2-yl)pyrimidin-4-yl]piperazin-1-ium-1-yl]-1-pyrrol-1-ylethanone
CID 72199898
2-[(3s)-1-{[2-(Methylamino)pyrimidin-5-Yl]methyl}piperidin-3-Yl]-6-(Thiophen-2-Yl)pyrimidin-4(1h)-One
CID 135567058
1-(6-(1H-imidazol-1-yl)pyrimidin-4-yl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 56764920

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (CID 139497059) is 2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is O=c1cc(-c2cccs2)nc(C2CCCN(Cc3cn(-c4ncc(C#Cc5ccccc5)cn4)cn3)C2)[nH]1.
What is the InChIKey of 2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The InChIKey is IRWNUHRVTAMCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7OS/c37-27-14-25(26-9-5-13-38-26)33-28(34-27)23-8-4-12-35(17-23)18-24-19-36(20-32-24)29-30-15-22(16-31-29)11-10-21-6-2-1-3-7-21/h1-3,5-7,9,13-16,19-20,23H,4,8,12,17-18H2,(H,33,34,37).
What are the key properties of 2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one has a molecular weight of 519.63 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-[5-(2-phenylethynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 139497059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).