1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one

C21H29N5OS — CID 122333145

IUPAC1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one
SMILESCc1cc(N2CCCC2)nc(N2CCN(C(=O)CCc3sccc3C)CC2)n1
InChIInChI=1S/C21H29N5OS/c1-16-7-14-28-18(16)5-6-20(27)25-10-12-26(13-11-25)21-22-17(2)15-19(23-21)24-8-3-4-9-24/h7,14-15H,3-6,8-13H2,1-2H3
InChIKeyZKEWZXJVOWUZIJ-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.04
Rot. Bonds5

About 1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one

1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one (PubChem CID 122333145) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one
PubChem CID122333145
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one
SMILESCc1cc(N2CCCC2)nc(N2CCN(C(=O)CCc3sccc3C)CC2)n1
InChIInChI=1S/C21H29N5OS/c1-16-7-14-28-18(16)5-6-20(27)25-10-12-26(13-11-25)21-22-17(2)15-19(23-21)24-8-3-4-9-24/h7,14-15H,3-6,8-13H2,1-2H3
InChIKeyZKEWZXJVOWUZIJ-UHFFFAOYSA-N
XLogP3.04
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one
CID 122340386
1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one
CID 122344891
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 56700437
3,3,3-trifluoro-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122339575
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
2-(2-methylphenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122339470
3-(3-methylthiophen-2-yl)-1-piperazin-1-ylpropan-1-one
CID 82511099
(2-methylphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047604
2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 122333018
3-(3-methylthiophen-2-yl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 122337089
2-ethyl-1-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]butan-1-one
CID 70702951

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one?
The IUPAC name of 1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one (CID 122333145) is 1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one?
The canonical SMILES for 1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one is Cc1cc(N2CCCC2)nc(N2CCN(C(=O)CCc3sccc3C)CC2)n1.
What is the InChIKey of 1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one?
The InChIKey is ZKEWZXJVOWUZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-16-7-14-28-18(16)5-6-20(27)25-10-12-26(13-11-25)21-22-17(2)15-19(23-21)24-8-3-4-9-24/h7,14-15H,3-6,8-13H2,1-2H3.
What are the key properties of 1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one?
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one has a molecular weight of 399.56 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one is sourced from PubChem (CID 122333145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).