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

C24H20FN3O3S — CID 135381647

IUPAC2-cyclopropyloxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)cc1OC1CC1
InChIInChI=1S/C24H20FN3O3S/c25-19-10-14(9-16-6-8-32-23(16)19)5-7-26-22-12-20(27-13-28-22)15-1-4-18(24(29)30)21(11-15)31-17-2-3-17/h1,4,6,8-13,17H,2-3,5,7H2,(H,29,30)(H,26,27,28)
InChIKeyAOOFSMKMDOGXPN-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.39
Rot. Bonds8

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

2-cyclopropyloxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 135381647) has the molecular formula C24H20FN3O3S and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-cyclopropyloxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-cyclopropyloxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
PubChem CID135381647
Molecular FormulaC24H20FN3O3S
Molecular Weight449.51 g/mol
Exact Mass449.12
IUPAC Name2-cyclopropyloxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)cc1OC1CC1
InChIInChI=1S/C24H20FN3O3S/c25-19-10-14(9-16-6-8-32-23(16)19)5-7-26-22-12-20(27-13-28-22)15-1-4-18(24(29)30)21(11-15)31-17-2-3-17/h1,4,6,8-13,17H,2-3,5,7H2,(H,29,30)(H,26,27,28)
InChIKeyAOOFSMKMDOGXPN-UHFFFAOYSA-N
XLogP5.39
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyloxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-cyclopropyloxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 135381647) is 2-cyclopropyloxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-cyclopropyloxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-cyclopropyloxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid is O=C(O)c1ccc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)cc1OC1CC1.
What is the InChIKey of 2-cyclopropyloxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is AOOFSMKMDOGXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c25-19-10-14(9-16-6-8-32-23(16)19)5-7-26-22-12-20(27-13-28-22)15-1-4-18(24(29)30)21(11-15)31-17-2-3-17/h1,4,6,8-13,17H,2-3,5,7H2,(H,29,30)(H,26,27,28).
What are the key properties of 2-cyclopropyloxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
2-cyclopropyloxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 449.51 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyloxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 135381647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).