1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-4-methylindole-2-carbonitrile

C22H20FN5OS — CID 175760389

IUPAC1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-4-methylindole-2-carbonitrile
SMILESCCOc1csc(-c2cc(NCCn3c(C#N)cc4c(C)cc(F)cc43)ncn2)c1
InChIInChI=1S/C22H20FN5OS/c1-3-29-17-9-21(30-12-17)19-10-22(27-13-26-19)25-4-5-28-16(11-24)8-18-14(2)6-15(23)7-20(18)28/h6-10,12-13H,3-5H2,1-2H3,(H,25,26,27)
InChIKeyAIGLGNMAMKNXGN-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.99
Rot. Bonds7

About 1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-4-methylindole-2-carbonitrile

1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-4-methylindole-2-carbonitrile (PubChem CID 175760389) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-4-methylindole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-4-methylindole-2-carbonitrile
PubChem CID175760389
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-4-methylindole-2-carbonitrile
SMILESCCOc1csc(-c2cc(NCCn3c(C#N)cc4c(C)cc(F)cc43)ncn2)c1
InChIInChI=1S/C22H20FN5OS/c1-3-29-17-9-21(30-12-17)19-10-22(27-13-26-19)25-4-5-28-16(11-24)8-18-14(2)6-15(23)7-20(18)28/h6-10,12-13H,3-5H2,1-2H3,(H,25,26,27)
InChIKeyAIGLGNMAMKNXGN-UHFFFAOYSA-N
XLogP4.99
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4,6-dichloro-1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile
CID 175760380
N-[2-(2,4-dimethylindol-1-yl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
CID 135333449
6-(4-ethoxythiophen-2-yl)-N-[2-(4-fluorophenyl)ethyl]pyrimidin-4-amine
CID 175922408
N-[2-(2-ethoxy-4-fluorophenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
CID 175922419
5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-3-carboxylic acid
CID 156760031
N-[2-(4-bromo-2-methylphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
CID 175922417
4,6-dichloro-1-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]indole-2-carbonitrile
CID 135333626
N-[2-(6-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-(1-methylindol-5-yl)pyrimidin-4-amine
CID 135333224
5-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
CID 135333057
4-[6-[2-(2-cyano-6-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
CID 135333699
7-fluoro-1-[2-[[6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile
CID 175760355
3-[2-ethoxy-4-[6-[2-(6-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 137308164

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-4-methylindole-2-carbonitrile?
The IUPAC name of 1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-4-methylindole-2-carbonitrile (CID 175760389) is 1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-4-methylindole-2-carbonitrile.
What is the SMILES notation for 1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-4-methylindole-2-carbonitrile?
The canonical SMILES for 1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-4-methylindole-2-carbonitrile is CCOc1csc(-c2cc(NCCn3c(C#N)cc4c(C)cc(F)cc43)ncn2)c1.
What is the InChIKey of 1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-4-methylindole-2-carbonitrile?
The InChIKey is AIGLGNMAMKNXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c1-3-29-17-9-21(30-12-17)19-10-22(27-13-26-19)25-4-5-28-16(11-24)8-18-14(2)6-15(23)7-20(18)28/h6-10,12-13H,3-5H2,1-2H3,(H,25,26,27).
What are the key properties of 1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-4-methylindole-2-carbonitrile?
1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-4-methylindole-2-carbonitrile has a molecular weight of 421.50 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-4-methylindole-2-carbonitrile is sourced from PubChem (CID 175760389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).