3-methyl-2-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]thieno[3,2-d]pyrimidin-4-one

C20H25N7OS — CID 171999836

IUPAC3-methyl-2-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCn1c(N2CCN(c3ccnc(N4CCCCC4)n3)CC2)nc2ccsc2c1=O
InChIInChI=1S/C20H25N7OS/c1-24-18(28)17-15(6-14-29-17)22-20(24)27-12-10-25(11-13-27)16-5-7-21-19(23-16)26-8-3-2-4-9-26/h5-7,14H,2-4,8-13H2,1H3
InChIKeyNMEADZQONYHIED-UHFFFAOYSA-N
MW411.54 g/mol
LogP2.10
Rot. Bonds3

About 3-methyl-2-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]thieno[3,2-d]pyrimidin-4-one

3-methyl-2-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 171999836) has the molecular formula C20H25N7OS and a molecular weight of 411.54 g/mol. Its IUPAC name is 3-methyl-2-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID171999836
Molecular FormulaC20H25N7OS
Molecular Weight411.54 g/mol
Exact Mass411.18
IUPAC Name3-methyl-2-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCn1c(N2CCN(c3ccnc(N4CCCCC4)n3)CC2)nc2ccsc2c1=O
InChIInChI=1S/C20H25N7OS/c1-24-18(28)17-15(6-14-29-17)22-20(24)27-12-10-25(11-13-27)16-5-7-21-19(23-16)26-8-3-2-4-9-26/h5-7,14H,2-4,8-13H2,1H3
InChIKeyNMEADZQONYHIED-UHFFFAOYSA-N
XLogP2.10
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-methyl-2-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

1-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxylic acid
CID 110278091
1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane
CID 112883879
2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-1,3-thiazole
CID 154830384
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane
CID 112898909
1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112888441
4-(4-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpyrimidine
CID 112883991
4-(2-piperidin-1-ylpyrimidin-4-yl)morpholine
CID 112884623
4-piperazin-1-yl-2-piperidin-1-ylpyrimidine
CID 83724540
1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-2-one
CID 24845643
2-(4-pyridin-4-ylpiperazin-1-yl)-4-pyrrolidin-1-ylpyrimidine
CID 165432779
7-bromo-3-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-one
CID 169155375
4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)pyrimidine
CID 112888108

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]thieno[3,2-d]pyrimidin-4-one (CID 171999836) is 3-methyl-2-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]thieno[3,2-d]pyrimidin-4-one is Cn1c(N2CCN(c3ccnc(N4CCCCC4)n3)CC2)nc2ccsc2c1=O.
What is the InChIKey of 3-methyl-2-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NMEADZQONYHIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7OS/c1-24-18(28)17-15(6-14-29-17)22-20(24)27-12-10-25(11-13-27)16-5-7-21-19(23-16)26-8-3-2-4-9-26/h5-7,14H,2-4,8-13H2,1H3.
What are the key properties of 3-methyl-2-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]thieno[3,2-d]pyrimidin-4-one?
3-methyl-2-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 411.54 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 171999836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).