2-[3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid

C24H20FN5O3 — CID 156760038

IUPAC2-[3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2cccc(CC(=O)O)c2)ncn1
InChIInChI=1S/C24H20FN5O3/c1-33-21-6-5-19(25)24-18(21)11-17(13-26)30(24)8-7-27-22-12-20(28-14-29-22)16-4-2-3-15(9-16)10-23(31)32/h2-6,9,11-12,14H,7-8,10H2,1H3,(H,31,32)(H,27,28,29)
InChIKeyOHIUPMCRZBHKSY-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.86
Rot. Bonds8

About 2-[3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid

2-[3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (PubChem CID 156760038) has the molecular formula C24H20FN5O3 and a molecular weight of 445.45 g/mol. Its IUPAC name is 2-[3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
PubChem CID156760038
Molecular FormulaC24H20FN5O3
Molecular Weight445.45 g/mol
Exact Mass445.16
IUPAC Name2-[3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2cccc(CC(=O)O)c2)ncn1
InChIInChI=1S/C24H20FN5O3/c1-33-21-6-5-19(25)24-18(21)11-17(13-26)30(24)8-7-27-22-12-20(28-14-29-22)16-4-2-3-15(9-16)10-23(31)32/h2-6,9,11-12,14H,7-8,10H2,1H3,(H,31,32)(H,27,28,29)
InChIKeyOHIUPMCRZBHKSY-UHFFFAOYSA-N
XLogP3.86
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (CID 156760038) is 2-[3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is COc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2cccc(CC(=O)O)c2)ncn1.
What is the InChIKey of 2-[3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The InChIKey is OHIUPMCRZBHKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O3/c1-33-21-6-5-19(25)24-18(21)11-17(13-26)30(24)8-7-27-22-12-20(28-14-29-22)16-4-2-3-15(9-16)10-23(31)32/h2-6,9,11-12,14H,7-8,10H2,1H3,(H,31,32)(H,27,28,29).
What are the key properties of 2-[3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
2-[3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid has a molecular weight of 445.45 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is sourced from PubChem (CID 156760038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).