4,6-dichloro-1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile

C21H17Cl2N5OS — CID 175760380

IUPAC4,6-dichloro-1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile
SMILESCCOc1csc(-c2cc(NCCn3c(C#N)cc4c(Cl)cc(Cl)cc43)ncn2)c1
InChIInChI=1S/C21H17Cl2N5OS/c1-2-29-15-8-20(30-11-15)18-9-21(27-12-26-18)25-3-4-28-14(10-24)7-16-17(23)5-13(22)6-19(16)28/h5-9,11-12H,2-4H2,1H3,(H,25,26,27)
InChIKeyANBHJRTULAQMAB-UHFFFAOYSA-N
MW458.37 g/mol
LogP5.85
Rot. Bonds7

About 4,6-dichloro-1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile

4,6-dichloro-1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile (PubChem CID 175760380) has the molecular formula C21H17Cl2N5OS and a molecular weight of 458.37 g/mol. Its IUPAC name is 4,6-dichloro-1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile.

Molecular Properties

Compound Name4,6-dichloro-1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile
PubChem CID175760380
Molecular FormulaC21H17Cl2N5OS
Molecular Weight458.37 g/mol
Exact Mass457.05
IUPAC Name4,6-dichloro-1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile
SMILESCCOc1csc(-c2cc(NCCn3c(C#N)cc4c(Cl)cc(Cl)cc43)ncn2)c1
InChIInChI=1S/C21H17Cl2N5OS/c1-2-29-15-8-20(30-11-15)18-9-21(27-12-26-18)25-3-4-28-14(10-24)7-16-17(23)5-13(22)6-19(16)28/h5-9,11-12H,2-4H2,1H3,(H,25,26,27)
InChIKeyANBHJRTULAQMAB-UHFFFAOYSA-N
XLogP5.85
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.37
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-4-methylindole-2-carbonitrile
CID 175760389
4,6-dichloro-1-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]indole-2-carbonitrile
CID 135333626
N-[2-(2,4-dimethylindol-1-yl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
CID 135333449
N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
CID 175793430
6-(4-ethoxythiophen-2-yl)-N-[2-(4-fluorophenyl)ethyl]pyrimidin-4-amine
CID 175922408
5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]thiophene-3-carboxylic acid
CID 156760031
5-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
CID 135333057
1-[2-[[6-(3-chloro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-4-methoxyindole-2-carbonitrile
CID 137308166
N-[2-(2,5-dimethoxyphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
CID 146624200
N-[2-(2-ethoxy-4-fluorophenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
CID 175922419
N-[2-(4-bromo-2-methylphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
CID 175922417
6-(4-ethoxythiophen-2-yl)-N-[2-(1H-indol-6-yl)ethyl]pyrimidin-4-amine
CID 175954499

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile?
The IUPAC name of 4,6-dichloro-1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile (CID 175760380) is 4,6-dichloro-1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile.
What is the SMILES notation for 4,6-dichloro-1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile?
The canonical SMILES for 4,6-dichloro-1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile is CCOc1csc(-c2cc(NCCn3c(C#N)cc4c(Cl)cc(Cl)cc43)ncn2)c1.
What is the InChIKey of 4,6-dichloro-1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile?
The InChIKey is ANBHJRTULAQMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5OS/c1-2-29-15-8-20(30-11-15)18-9-21(27-12-26-18)25-3-4-28-14(10-24)7-16-17(23)5-13(22)6-19(16)28/h5-9,11-12H,2-4H2,1H3,(H,25,26,27).
What are the key properties of 4,6-dichloro-1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile?
4,6-dichloro-1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile has a molecular weight of 458.37 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile is sourced from PubChem (CID 175760380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).