2-(dimethylamino)ethyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate

C27H29FN6O4S — CID 135333512

IUPAC2-(dimethylamino)ethyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate
SMILESCCOc1cc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)sc1C(=O)OCCN(C)C
InChIInChI=1S/C27H29FN6O4S/c1-5-37-22-14-23(39-26(22)27(35)38-11-10-33(2)3)20-13-24(32-16-31-20)30-8-9-34-17(15-29)12-18-21(36-4)7-6-19(28)25(18)34/h6-7,12-14,16H,5,8-11H2,1-4H3,(H,30,31,32)
InChIKeyFQEFOSLMGSULTO-UHFFFAOYSA-N
MW552.63 g/mol
LogP4.41
Rot. Bonds12

About 2-(dimethylamino)ethyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate

2-(dimethylamino)ethyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate (PubChem CID 135333512) has the molecular formula C27H29FN6O4S and a molecular weight of 552.63 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate
PubChem CID135333512
Molecular FormulaC27H29FN6O4S
Molecular Weight552.63 g/mol
Exact Mass552.20
IUPAC Name2-(dimethylamino)ethyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate
SMILESCCOc1cc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)sc1C(=O)OCCN(C)C
InChIInChI=1S/C27H29FN6O4S/c1-5-37-22-14-23(39-26(22)27(35)38-11-10-33(2)3)20-13-24(32-16-31-20)30-8-9-34-17(15-29)12-18-21(36-4)7-6-19(28)25(18)34/h6-7,12-14,16H,5,8-11H2,1-4H3,(H,30,31,32)
InChIKeyFQEFOSLMGSULTO-UHFFFAOYSA-N
XLogP4.41
TPSA114.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-(dimethylamino)ethyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate (CID 135333512) is 2-(dimethylamino)ethyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate is CCOc1cc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)sc1C(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate?
The InChIKey is FQEFOSLMGSULTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O4S/c1-5-37-22-14-23(39-26(22)27(35)38-11-10-33(2)3)20-13-24(32-16-31-20)30-8-9-34-17(15-29)12-18-21(36-4)7-6-19(28)25(18)34/h6-7,12-14,16H,5,8-11H2,1-4H3,(H,30,31,32).
What are the key properties of 2-(dimethylamino)ethyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate?
2-(dimethylamino)ethyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate has a molecular weight of 552.63 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate is sourced from PubChem (CID 135333512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).