4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid

C27H28FN3O2S — CID 150741481

IUPAC4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
SMILESCc1sc2c(C)cc(F)cc2c1CCNc1cc(-c2ccc(C(=O)O)c(CC(C)C)c2)ncn1
InChIInChI=1S/C27H28FN3O2S/c1-15(2)9-19-11-18(5-6-22(19)27(32)33)24-13-25(31-14-30-24)29-8-7-21-17(4)34-26-16(3)10-20(28)12-23(21)26/h5-6,10-15H,7-9H2,1-4H3,(H,32,33)(H,29,30,31)
InChIKeyJTYGBDRGVFROEG-UHFFFAOYSA-N
MW477.61 g/mol
LogP6.67
Rot. Bonds8

About 4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid

4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid (PubChem CID 150741481) has the molecular formula C27H28FN3O2S and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
PubChem CID150741481
Molecular FormulaC27H28FN3O2S
Molecular Weight477.61 g/mol
Exact Mass477.19
IUPAC Name4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
SMILESCc1sc2c(C)cc(F)cc2c1CCNc1cc(-c2ccc(C(=O)O)c(CC(C)C)c2)ncn1
InChIInChI=1S/C27H28FN3O2S/c1-15(2)9-19-11-18(5-6-22(19)27(32)33)24-13-25(31-14-30-24)29-8-7-21-17(4)34-26-16(3)10-20(28)12-23(21)26/h5-6,10-15H,7-9H2,1-4H3,(H,32,33)(H,29,30,31)
InChIKeyJTYGBDRGVFROEG-UHFFFAOYSA-N
XLogP6.67
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
The IUPAC name of 4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid (CID 150741481) is 4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid.
What is the SMILES notation for 4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
The canonical SMILES for 4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid is Cc1sc2c(C)cc(F)cc2c1CCNc1cc(-c2ccc(C(=O)O)c(CC(C)C)c2)ncn1.
What is the InChIKey of 4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
The InChIKey is JTYGBDRGVFROEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2S/c1-15(2)9-19-11-18(5-6-22(19)27(32)33)24-13-25(31-14-30-24)29-8-7-21-17(4)34-26-16(3)10-20(28)12-23(21)26/h5-6,10-15H,7-9H2,1-4H3,(H,32,33)(H,29,30,31).
What are the key properties of 4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid has a molecular weight of 477.61 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 150741481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).