2-chloro-1-[4-[5,6-dimethyl-2-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C23H27ClN4OS — CID 42799722

IUPAC2-chloro-1-[4-[5,6-dimethyl-2-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCc1sc2nc(CCc3ccccc3)nc(N3CCN(C(=O)C(C)Cl)CC3)c2c1C
InChIInChI=1S/C23H27ClN4OS/c1-15-17(3)30-22-20(15)21(27-11-13-28(14-12-27)23(29)16(2)24)25-19(26-22)10-9-18-7-5-4-6-8-18/h4-8,16H,9-14H2,1-3H3
InChIKeyWVVADOJTVNURCH-UHFFFAOYSA-N
MW443.02 g/mol
LogP4.37
Rot. Bonds5

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

2-chloro-1-[4-[5,6-dimethyl-2-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 42799722) has the molecular formula C23H27ClN4OS and a molecular weight of 443.02 g/mol. Its IUPAC name is 2-chloro-1-[4-[5,6-dimethyl-2-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[4-[5,6-dimethyl-2-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID42799722
Molecular FormulaC23H27ClN4OS
Molecular Weight443.02 g/mol
Exact Mass442.16
IUPAC Name2-chloro-1-[4-[5,6-dimethyl-2-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCc1sc2nc(CCc3ccccc3)nc(N3CCN(C(=O)C(C)Cl)CC3)c2c1C
InChIInChI=1S/C23H27ClN4OS/c1-15-17(3)30-22-20(15)21(27-11-13-28(14-12-27)23(29)16(2)24)25-19(26-22)10-9-18-7-5-4-6-8-18/h4-8,16H,9-14H2,1-3H3
InChIKeyWVVADOJTVNURCH-UHFFFAOYSA-N
XLogP4.37
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.02
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-5,6-dimethyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine
CID 4083738
2-benzyl-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 91964710
4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide
CID 42799948
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-chloropropan-1-one
CID 4261873
2-chloro-1-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 42799781
4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42799949
(3,4-dichlorophenyl)-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42799793
4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-chlorophenyl)piperazine-1-carbothioamide
CID 3212873
(E)-1-[4-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42799736
[4-[5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 2446392
furan-2-yl-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1466660
(2R)-1-[4-[(7S)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one
CID 93118227

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[5,6-dimethyl-2-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[4-[5,6-dimethyl-2-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 42799722) is 2-chloro-1-[4-[5,6-dimethyl-2-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[4-[5,6-dimethyl-2-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[4-[5,6-dimethyl-2-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is Cc1sc2nc(CCc3ccccc3)nc(N3CCN(C(=O)C(C)Cl)CC3)c2c1C.
What is the InChIKey of 2-chloro-1-[4-[5,6-dimethyl-2-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is WVVADOJTVNURCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4OS/c1-15-17(3)30-22-20(15)21(27-11-13-28(14-12-27)23(29)16(2)24)25-19(26-22)10-9-18-7-5-4-6-8-18/h4-8,16H,9-14H2,1-3H3.
What are the key properties of 2-chloro-1-[4-[5,6-dimethyl-2-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
2-chloro-1-[4-[5,6-dimethyl-2-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 443.02 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[5,6-dimethyl-2-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 42799722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).