4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine

C12H14BrN3S — CID 80676014

IUPAC4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine
SMILESBrCC1CCCCN1c1ncnc2sccc12
InChIInChI=1S/C12H14BrN3S/c13-7-9-3-1-2-5-16(9)11-10-4-6-17-12(10)15-8-14-11/h4,6,8-9H,1-3,5,7H2
InChIKeyKNKNJOCHDPLLNG-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.45
Rot. Bonds2

About 4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine

4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 80676014) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is 4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID80676014
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Name4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine
SMILESBrCC1CCCCN1c1ncnc2sccc12
InChIInChI=1S/C12H14BrN3S/c13-7-9-3-1-2-5-16(9)11-10-4-6-17-12(10)15-8-14-11/h4,6,8-9H,1-3,5,7H2
InChIKeyKNKNJOCHDPLLNG-UHFFFAOYSA-N
XLogP3.45
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2R)-2-ethylpiperidin-1-yl]thieno[2,3-d]pyrimidine
CID 7838265
2-[(2S)-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-2-yl]ethanol
CID 8008870
(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanamine
CID 62591385
4-[(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]thieno[2,3-d]pyrimidine
CID 97255565
4-[2-(3-chloropropyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 63390203
1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid
CID 43140039
4-(2-pyrrolidin-2-ylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 63254204
4-[3-(bromomethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 80679387
4-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 95341463
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine
CID 11936596
(2R)-N,N-diethyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 95140151
(2S)-N-methyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 94207481

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine (CID 80676014) is 4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine is BrCC1CCCCN1c1ncnc2sccc12.
What is the InChIKey of 4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is KNKNJOCHDPLLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c13-7-9-3-1-2-5-16(9)11-10-4-6-17-12(10)15-8-14-11/h4,6,8-9H,1-3,5,7H2.
What are the key properties of 4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 312.24 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 80676014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).