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

C27H27FN6O5S — CID 135333093

IUPAC[2-(dimethylamino)-2-oxoethyl] 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)OCC(=O)N(C)C
InChIInChI=1S/C27H27FN6O5S/c1-5-38-21-12-22(40-26(21)27(36)39-14-24(35)33(2)3)19-11-23(32-15-31-19)30-8-9-34-16(13-29)10-17-20(37-4)7-6-18(28)25(17)34/h6-7,10-12,15H,5,8-9,14H2,1-4H3,(H,30,31,32)
InChIKeyKVFLIAYPPZPDLH-UHFFFAOYSA-N
MW566.62 g/mol
LogP3.93
Rot. Bonds11

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

[2-(dimethylamino)-2-oxoethyl] 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate (PubChem CID 135333093) has the molecular formula C27H27FN6O5S and a molecular weight of 566.62 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate
PubChem CID135333093
Molecular FormulaC27H27FN6O5S
Molecular Weight566.62 g/mol
Exact Mass566.17
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 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)OCC(=O)N(C)C
InChIInChI=1S/C27H27FN6O5S/c1-5-38-21-12-22(40-26(21)27(36)39-14-24(35)33(2)3)19-11-23(32-15-31-19)30-8-9-34-16(13-29)10-17-20(37-4)7-6-18(28)25(17)34/h6-7,10-12,15H,5,8-9,14H2,1-4H3,(H,30,31,32)
InChIKeyKVFLIAYPPZPDLH-UHFFFAOYSA-N
XLogP3.93
TPSA131.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 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)-2-oxoethyl] 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate (CID 135333093) is [2-(dimethylamino)-2-oxoethyl] 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)-2-oxoethyl] 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)-2-oxoethyl] 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)OCC(=O)N(C)C.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate?
The InChIKey is KVFLIAYPPZPDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O5S/c1-5-38-21-12-22(40-26(21)27(36)39-14-24(35)33(2)3)19-11-23(32-15-31-19)30-8-9-34-16(13-29)10-17-20(37-4)7-6-18(28)25(17)34/h6-7,10-12,15H,5,8-9,14H2,1-4H3,(H,30,31,32).
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate?
[2-(dimethylamino)-2-oxoethyl] 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate has a molecular weight of 566.62 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate is sourced from PubChem (CID 135333093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).