2-chloro-N-pent-1-yn-3-ylthieno[2,3-d]pyrimidin-4-amine

C11H10ClN3S — CID 106232721

IUPAC2-chloro-N-pent-1-yn-3-ylthieno[2,3-d]pyrimidin-4-amine
SMILESC#CC(CC)Nc1nc(Cl)nc2sccc12
InChIInChI=1S/C11H10ClN3S/c1-3-7(4-2)13-9-8-5-6-16-10(8)15-11(12)14-9/h1,5-7H,4H2,2H3,(H,13,14,15)
InChIKeyJOLCAANNGDIUPB-UHFFFAOYSA-N
MW251.74 g/mol
LogP3.17
Rot. Bonds3

About 2-chloro-N-pent-1-yn-3-ylthieno[2,3-d]pyrimidin-4-amine

2-chloro-N-pent-1-yn-3-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 106232721) has the molecular formula C11H10ClN3S and a molecular weight of 251.74 g/mol. Its IUPAC name is 2-chloro-N-pent-1-yn-3-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-pent-1-yn-3-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID106232721
Molecular FormulaC11H10ClN3S
Molecular Weight251.74 g/mol
Exact Mass251.03
IUPAC Name2-chloro-N-pent-1-yn-3-ylthieno[2,3-d]pyrimidin-4-amine
SMILESC#CC(CC)Nc1nc(Cl)nc2sccc12
InChIInChI=1S/C11H10ClN3S/c1-3-7(4-2)13-9-8-5-6-16-10(8)15-11(12)14-9/h1,5-7H,4H2,2H3,(H,13,14,15)
InChIKeyJOLCAANNGDIUPB-UHFFFAOYSA-N
XLogP3.17
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2-ethylbutyl)thieno[2,3-d]pyrimidin-4-amine
CID 103322599
2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
CID 103320619
2-N-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 103322289
3-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-2-methylbutan-1-ol
CID 103322519
2-chloro-N-(2,2-dimethylcyclopropyl)thieno[2,3-d]pyrimidin-4-amine
CID 103321352
2-chloro-N-(4-methylsulfinylbutan-2-yl)thieno[2,3-d]pyrimidin-4-amine
CID 103322551
2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-N-cyclopropylpropanamide
CID 103322396
2-chloro-N-(3,3-dimethylbutyl)thieno[2,3-d]pyrimidin-4-amine
CID 103322597
1-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutan-2-ol
CID 103322549
2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanamide
CID 145402038
3-[[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]methyl]hexan-1-ol
CID 114145573
2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-N-ethylacetamide
CID 103320684

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-pent-1-yn-3-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-pent-1-yn-3-ylthieno[2,3-d]pyrimidin-4-amine (CID 106232721) is 2-chloro-N-pent-1-yn-3-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-pent-1-yn-3-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-pent-1-yn-3-ylthieno[2,3-d]pyrimidin-4-amine is C#CC(CC)Nc1nc(Cl)nc2sccc12.
What is the InChIKey of 2-chloro-N-pent-1-yn-3-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is JOLCAANNGDIUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3S/c1-3-7(4-2)13-9-8-5-6-16-10(8)15-11(12)14-9/h1,5-7H,4H2,2H3,(H,13,14,15).
What are the key properties of 2-chloro-N-pent-1-yn-3-ylthieno[2,3-d]pyrimidin-4-amine?
2-chloro-N-pent-1-yn-3-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 251.74 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-pent-1-yn-3-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 106232721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).