3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one

C20H24N6OS2 — CID 112813406

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
SMILESCSc1nc(C)c(CCC(=O)N2CCN(c3ncnc4sccc34)CC2)c(C)n1
InChIInChI=1S/C20H24N6OS2/c1-13-15(14(2)24-20(23-13)28-3)4-5-17(27)25-7-9-26(10-8-25)18-16-6-11-29-19(16)22-12-21-18/h6,11-12H,4-5,7-10H2,1-3H3
InChIKeyIENXFFJYPVVOIR-UHFFFAOYSA-N
MW428.59 g/mol
LogP3.10
Rot. Bonds5

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one (PubChem CID 112813406) has the molecular formula C20H24N6OS2 and a molecular weight of 428.59 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
PubChem CID112813406
Molecular FormulaC20H24N6OS2
Molecular Weight428.59 g/mol
Exact Mass428.15
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
SMILESCSc1nc(C)c(CCC(=O)N2CCN(c3ncnc4sccc34)CC2)c(C)n1
InChIInChI=1S/C20H24N6OS2/c1-13-15(14(2)24-20(23-13)28-3)4-5-17(27)25-7-9-26(10-8-25)18-16-6-11-29-19(16)22-12-21-18/h6,11-12H,4-5,7-10H2,1-3H3
InChIKeyIENXFFJYPVVOIR-UHFFFAOYSA-N
XLogP3.10
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-(6-Ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)-2-phenylethanone
CID 9969173
2-Methyl-3-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 129186531
1-[4-(6-Phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 2105993
(4-(6-Ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)(phenyl)methanone
CID 1149185
1-(4-(6-Ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)-3-methylbutan-1-one
CID 39073052
2-(6-Methyl-thieno[2,3-d]pyrimidin-4-ylsulfanyl)-1-(4-phenyl-piperazin-1-yl)-ethanone
CID 6458768
2-(6-Ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 16306577
4-ethyl-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]pyrimidine-5-carboxamide
CID 53502431
1-[4-[(2-pyridylmethyl)amino]-5,8-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-7(6H)-yl]-1-propanone
CID 91906073
2-[4-(6-Ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 51001301
4-[4-(4,6-Dimethylpyrimidin-2-yl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidine
CID 1089263
N,5-dimethyl-4-(4-phenylpiperazin-1-yl)-N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4155912

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one (CID 112813406) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one is CSc1nc(C)c(CCC(=O)N2CCN(c3ncnc4sccc34)CC2)c(C)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one?
The InChIKey is IENXFFJYPVVOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS2/c1-13-15(14(2)24-20(23-13)28-3)4-5-17(27)25-7-9-26(10-8-25)18-16-6-11-29-19(16)22-12-21-18/h6,11-12H,4-5,7-10H2,1-3H3.
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one has a molecular weight of 428.59 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 112813406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).