1-[2-[[6-(3-ethyl-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile

C24H22FN5O2 — CID 137308163

IUPAC1-[2-[[6-(3-ethyl-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
SMILESCCc1cc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)ccc1O
InChIInChI=1S/C24H22FN5O2/c1-3-15-10-16(4-6-21(15)31)20-12-23(29-14-28-20)27-8-9-30-17(13-26)11-18-22(32-2)7-5-19(25)24(18)30/h4-7,10-12,14,31H,3,8-9H2,1-2H3,(H,27,28,29)
InChIKeyICJQJAJGHPRQKT-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.50
Rot. Bonds7

About 1-[2-[[6-(3-ethyl-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile

1-[2-[[6-(3-ethyl-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile (PubChem CID 137308163) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 1-[2-[[6-(3-ethyl-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[[6-(3-ethyl-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
PubChem CID137308163
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name1-[2-[[6-(3-ethyl-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
SMILESCCc1cc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)ccc1O
InChIInChI=1S/C24H22FN5O2/c1-3-15-10-16(4-6-21(15)31)20-12-23(29-14-28-20)27-8-9-30-17(13-26)11-18-22(32-2)7-5-19(25)24(18)30/h4-7,10-12,14,31H,3,8-9H2,1-2H3,(H,27,28,29)
InChIKeyICJQJAJGHPRQKT-UHFFFAOYSA-N
XLogP4.50
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-(3-ethyl-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile?
The IUPAC name of 1-[2-[[6-(3-ethyl-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile (CID 137308163) is 1-[2-[[6-(3-ethyl-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile.
What is the SMILES notation for 1-[2-[[6-(3-ethyl-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile?
The canonical SMILES for 1-[2-[[6-(3-ethyl-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile is CCc1cc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)ccc1O.
What is the InChIKey of 1-[2-[[6-(3-ethyl-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile?
The InChIKey is ICJQJAJGHPRQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-3-15-10-16(4-6-21(15)31)20-12-23(29-14-28-20)27-8-9-30-17(13-26)11-18-22(32-2)7-5-19(25)24(18)30/h4-7,10-12,14,31H,3,8-9H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[2-[[6-(3-ethyl-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile?
1-[2-[[6-(3-ethyl-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile has a molecular weight of 431.47 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-(3-ethyl-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile is sourced from PubChem (CID 137308163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).