2-[2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile

C26H25N5O2S — CID 4824578

IUPAC2-[2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
SMILESCOc1ccc(N2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)n3CC#N)CC2)cc1
InChIInChI=1S/C26H25N5O2S/c1-33-21-9-7-20(8-10-21)30-15-13-29(14-16-30)17-23-28-25-24(26(32)31(23)12-11-27)22(18-34-25)19-5-3-2-4-6-19/h2-10,18H,12-17H2,1H3
InChIKeyHIZFYVCOQHIANF-UHFFFAOYSA-N
MW471.59 g/mol
LogP3.98
Rot. Bonds6

About 2-[2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile

2-[2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile (PubChem CID 4824578) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-[2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
PubChem CID4824578
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name2-[2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
SMILESCOc1ccc(N2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)n3CC#N)CC2)cc1
InChIInChI=1S/C26H25N5O2S/c1-33-21-9-7-20(8-10-21)30-15-13-29(14-16-30)17-23-28-25-24(26(32)31(23)12-11-27)22(18-34-25)19-5-3-2-4-6-19/h2-10,18H,12-17H2,1H3
InChIKeyHIZFYVCOQHIANF-UHFFFAOYSA-N
XLogP3.98
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 124838131
2-[2-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 4824818
2-[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 8888264
2-[5-(3-methoxyphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 39158790
2-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 4824810
[3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl-[(2-fluorophenyl)methyl]-methylazanium
CID 9292088
5-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 100663647
4-(4-benzylpiperazin-1-yl)-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
CID 1189434
7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 3499276
2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile
CID 23736071
3-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900144
2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carbonitrile
CID 68904389

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile?
The IUPAC name of 2-[2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile (CID 4824578) is 2-[2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile?
The canonical SMILES for 2-[2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile is COc1ccc(N2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)n3CC#N)CC2)cc1.
What is the InChIKey of 2-[2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile?
The InChIKey is HIZFYVCOQHIANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-33-21-9-7-20(8-10-21)30-15-13-29(14-16-30)17-23-28-25-24(26(32)31(23)12-11-27)22(18-34-25)19-5-3-2-4-6-19/h2-10,18H,12-17H2,1H3.
What are the key properties of 2-[2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile?
2-[2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile has a molecular weight of 471.59 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile is sourced from PubChem (CID 4824578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).