4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid

C24H22FN3O2S — CID 135380799

IUPAC4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid
SMILESCCCc1cc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)ccc1C(=O)O
InChIInChI=1S/C24H22FN3O2S/c1-2-3-16-12-17(4-5-19(16)24(29)30)21-13-22(28-14-27-21)26-8-6-15-10-18-7-9-31-23(18)20(25)11-15/h4-5,7,9-14H,2-3,6,8H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyNRSVPUSXKMVHDJ-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.80
Rot. Bonds8

About 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid

4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid (PubChem CID 135380799) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid.

Molecular Properties

Compound Name4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid
PubChem CID135380799
Molecular FormulaC24H22FN3O2S
Molecular Weight435.52 g/mol
Exact Mass435.14
IUPAC Name4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid
SMILESCCCc1cc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)ccc1C(=O)O
InChIInChI=1S/C24H22FN3O2S/c1-2-3-16-12-17(4-5-19(16)24(29)30)21-13-22(28-14-27-21)26-8-6-15-10-18-7-9-31-23(18)20(25)11-15/h4-5,7,9-14H,2-3,6,8H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyNRSVPUSXKMVHDJ-UHFFFAOYSA-N
XLogP5.80
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid?
The IUPAC name of 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid (CID 135380799) is 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid.
What is the SMILES notation for 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid?
The canonical SMILES for 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid is CCCc1cc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid?
The InChIKey is NRSVPUSXKMVHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c1-2-3-16-12-17(4-5-19(16)24(29)30)21-13-22(28-14-27-21)26-8-6-15-10-18-7-9-31-23(18)20(25)11-15/h4-5,7,9-14H,2-3,6,8H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid?
4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid has a molecular weight of 435.52 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid is sourced from PubChem (CID 135380799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).