4-[2-[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid

C23H20FN5O3S — CID 152596948

IUPAC4-[2-[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](Nc1nc(C(=O)NCCc2ccc(C(=O)O)cc2)c2sccc2n1)c1cncc(F)c1
InChIInChI=1S/C23H20FN5O3S/c1-13(16-10-17(24)12-25-11-16)27-23-28-18-7-9-33-20(18)19(29-23)21(30)26-8-6-14-2-4-15(5-3-14)22(31)32/h2-5,7,9-13H,6,8H2,1H3,(H,26,30)(H,31,32)(H,27,28,29)/t13-/m0/s1
InChIKeyYWRPLJSTTWWWND-ZDUSSCGKSA-N
MW465.51 g/mol
LogP4.07
Rot. Bonds8

About 4-[2-[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid

4-[2-[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 152596948) has the molecular formula C23H20FN5O3S and a molecular weight of 465.51 g/mol. Its IUPAC name is 4-[2-[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID152596948
Molecular FormulaC23H20FN5O3S
Molecular Weight465.51 g/mol
Exact Mass465.13
IUPAC Name4-[2-[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](Nc1nc(C(=O)NCCc2ccc(C(=O)O)cc2)c2sccc2n1)c1cncc(F)c1
InChIInChI=1S/C23H20FN5O3S/c1-13(16-10-17(24)12-25-11-16)27-23-28-18-7-9-33-20(18)19(29-23)21(30)26-8-6-14-2-4-15(5-3-14)22(31)32/h2-5,7,9-13H,6,8H2,1H3,(H,26,30)(H,31,32)(H,27,28,29)/t13-/m0/s1
InChIKeyYWRPLJSTTWWWND-ZDUSSCGKSA-N
XLogP4.07
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid (CID 152596948) is 4-[2-[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](Nc1nc(C(=O)NCCc2ccc(C(=O)O)cc2)c2sccc2n1)c1cncc(F)c1.
What is the InChIKey of 4-[2-[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is YWRPLJSTTWWWND-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20FN5O3S/c1-13(16-10-17(24)12-25-11-16)27-23-28-18-7-9-33-20(18)19(29-23)21(30)26-8-6-14-2-4-15(5-3-14)22(31)32/h2-5,7,9-13H,6,8H2,1H3,(H,26,30)(H,31,32)(H,27,28,29)/t13-/m0/s1.
What are the key properties of 4-[2-[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?
4-[2-[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 465.51 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 152596948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).