2-[4-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile

C23H20N6OS — CID 33207943

IUPAC2-[4-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(Cc3nc4sc(-c5ccccc5)cc4c(=O)[nH]3)CC2)c1
InChIInChI=1S/C23H20N6OS/c24-14-16-6-7-25-21(12-16)29-10-8-28(9-11-29)15-20-26-22(30)18-13-19(31-23(18)27-20)17-4-2-1-3-5-17/h1-7,12-13H,8-11,15H2,(H,26,27,30)
InChIKeyPGSZOYIZYMJBJZ-UHFFFAOYSA-N
MW428.52 g/mol
LogP3.24
Rot. Bonds4

About 2-[4-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 33207943) has the molecular formula C23H20N6OS and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-[4-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID33207943
Molecular FormulaC23H20N6OS
Molecular Weight428.52 g/mol
Exact Mass428.14
IUPAC Name2-[4-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(Cc3nc4sc(-c5ccccc5)cc4c(=O)[nH]3)CC2)c1
InChIInChI=1S/C23H20N6OS/c24-14-16-6-7-25-21(12-16)29-10-8-28(9-11-29)15-20-26-22(30)18-13-19(31-23(18)27-20)17-4-2-1-3-5-17/h1-7,12-13H,8-11,15H2,(H,26,27,30)
InChIKeyPGSZOYIZYMJBJZ-UHFFFAOYSA-N
XLogP3.24
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 33207943) is 2-[4-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CCN(Cc3nc4sc(-c5ccccc5)cc4c(=O)[nH]3)CC2)c1.
What is the InChIKey of 2-[4-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is PGSZOYIZYMJBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6OS/c24-14-16-6-7-25-21(12-16)29-10-8-28(9-11-29)15-20-26-22(30)18-13-19(31-23(18)27-20)17-4-2-1-3-5-17/h1-7,12-13H,8-11,15H2,(H,26,27,30).
What are the key properties of 2-[4-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 428.52 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 33207943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).