4-[2-(3-chloropropyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine

C13H16ClN3S — CID 63390203

IUPAC4-[2-(3-chloropropyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
SMILESClCCCC1CCCN1c1ncnc2sccc12
InChIInChI=1S/C13H16ClN3S/c14-6-1-3-10-4-2-7-17(10)12-11-5-8-18-13(11)16-9-15-12/h5,8-10H,1-4,6-7H2
InChIKeyXASQZSXFYPNLBB-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.68
Rot. Bonds4

About 4-[2-(3-chloropropyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine

4-[2-(3-chloropropyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 63390203) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 4-[2-(3-chloropropyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[2-(3-chloropropyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID63390203
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name4-[2-(3-chloropropyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
SMILESClCCCC1CCCN1c1ncnc2sccc12
InChIInChI=1S/C13H16ClN3S/c14-6-1-3-10-4-2-7-17(10)12-11-5-8-18-13(11)16-9-15-12/h5,8-10H,1-4,6-7H2
InChIKeyXASQZSXFYPNLBB-UHFFFAOYSA-N
XLogP3.68
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanamine
CID 62591385
2-[(2S)-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-2-yl]ethanol
CID 8008870
4-[(2R)-2-ethylpiperidin-1-yl]thieno[2,3-d]pyrimidine
CID 7838265
4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 80676014
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-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 95341463
4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 63390055
4-[2-(3-bromopropyl)pyrrolidin-1-yl]thieno[3,2-c]pyridine
CID 80679780
1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid
CID 43140039
3-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 119176994
(2S)-N-methyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 94207481
4-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 56778089

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloropropyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[2-(3-chloropropyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine (CID 63390203) is 4-[2-(3-chloropropyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[2-(3-chloropropyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[2-(3-chloropropyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine is ClCCCC1CCCN1c1ncnc2sccc12.
What is the InChIKey of 4-[2-(3-chloropropyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is XASQZSXFYPNLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c14-6-1-3-10-4-2-7-17(10)12-11-5-8-18-13(11)16-9-15-12/h5,8-10H,1-4,6-7H2.
What are the key properties of 4-[2-(3-chloropropyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
4-[2-(3-chloropropyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 281.81 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloropropyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 63390203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).