methyl 4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate

C24H19F2N5O3 — CID 135333047

IUPACmethyl 4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)cc1F
InChIInChI=1S/C24H19F2N5O3/c1-33-21-6-5-18(25)23-17(21)10-15(12-27)31(23)8-7-28-22-11-20(29-13-30-22)14-3-4-16(19(26)9-14)24(32)34-2/h3-6,9-11,13H,7-8H2,1-2H3,(H,28,29,30)
InChIKeyPVKNTWHNCDCTIX-UHFFFAOYSA-N
MW463.44 g/mol
LogP4.16
Rot. Bonds7

About methyl 4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate

methyl 4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate (PubChem CID 135333047) has the molecular formula C24H19F2N5O3 and a molecular weight of 463.44 g/mol. Its IUPAC name is methyl 4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate
PubChem CID135333047
Molecular FormulaC24H19F2N5O3
Molecular Weight463.44 g/mol
Exact Mass463.15
IUPAC Namemethyl 4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)cc1F
InChIInChI=1S/C24H19F2N5O3/c1-33-21-6-5-18(25)23-17(21)10-15(12-27)31(23)8-7-28-22-11-20(29-13-30-22)14-3-4-16(19(26)9-14)24(32)34-2/h3-6,9-11,13H,7-8H2,1-2H3,(H,28,29,30)
InChIKeyPVKNTWHNCDCTIX-UHFFFAOYSA-N
XLogP4.16
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate (CID 135333047) is methyl 4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)cc1F.
What is the InChIKey of methyl 4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate?
The InChIKey is PVKNTWHNCDCTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O3/c1-33-21-6-5-18(25)23-17(21)10-15(12-27)31(23)8-7-28-22-11-20(29-13-30-22)14-3-4-16(19(26)9-14)24(32)34-2/h3-6,9-11,13H,7-8H2,1-2H3,(H,28,29,30).
What are the key properties of methyl 4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate?
methyl 4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate has a molecular weight of 463.44 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate is sourced from PubChem (CID 135333047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).