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

C18H17N5S — CID 23736071

IUPAC2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C18H17N5S/c19-6-7-22-8-10-23(11-9-22)17-16-15(14-4-2-1-3-5-14)12-24-18(16)21-13-20-17/h1-5,12-13H,7-11H2
InChIKeyYMURJYRKJUODQX-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.00
Rot. Bonds3

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

2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile (PubChem CID 23736071) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is 2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile
PubChem CID23736071
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC Name2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C18H17N5S/c19-6-7-22-8-10-23(11-9-22)17-16-15(14-4-2-1-3-5-14)12-24-18(16)21-13-20-17/h1-5,12-13H,7-11H2
InChIKeyYMURJYRKJUODQX-UHFFFAOYSA-N
XLogP3.00
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Benzyl-1-(thieno(2,3-d)pyrimidin-4-yl)piperidine
CID 2100018
4-(4-(5,5-Dimethyl-4,5-dihydrothiazol-2-yl)piperazin-1-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 72201086
2,4-Diamino-6-benzyl-5-methylthieno[2,3-d]pyrimidine
CID 457382
4-Chloro-5-phenylthieno[2,3-d]pyrimidine
CID 708730
Thienopyrimidine deriv. 60
CID 6540010
12-Phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190906
4-(4-(5,5-Dimethyl-4,5-dihydrothiazol-2-yl)piperazin-1-yl)-6-propylthieno[2,3-d]pyrimidine
CID 54765302
(2s)-3-Phenyl-N~1~-[2-(Pyridin-4-Yl)-5,6,7,8-Tetrahydro[1]benzothieno[2,3-D]pyrimidin-4-Yl]propane-1,2-Diamine
CID 70702288
4-[4-(5,5-Dimethyl-4,5-Dihydro-1,3-Thiazol-2-Yl)piperazin-1-Yl]-6-(Pentafluoroethyl)thieno[2,3-D]pyrimidine
CID 90453135
1-methyl-5-({5-phenylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)-1H-1,2,3,4-tetrazole
CID 2432214
6-Methyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 3157193
N,N-diethyl-N'-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine
CID 1608673

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile (CID 23736071) is 2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile is N#CCN1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1.
What is the InChIKey of 2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile?
The InChIKey is YMURJYRKJUODQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S/c19-6-7-22-8-10-23(11-9-22)17-16-15(14-4-2-1-3-5-14)12-24-18(16)21-13-20-17/h1-5,12-13H,7-11H2.
What are the key properties of 2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile?
2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile has a molecular weight of 335.44 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 23736071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).