methyl 5-[6-[2-(7-chloro-5-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate

C24H21ClF2N4O3 — CID 135333391

IUPACmethyl 5-[6-[2-(7-chloro-5-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(-c2cc(NCCn3c(C)cc4c(OC)c(F)cc(Cl)c43)ncn2)ccc1F
InChIInChI=1S/C24H21ClF2N4O3/c1-13-8-16-22(17(25)10-19(27)23(16)33-2)31(13)7-6-28-21-11-20(29-12-30-21)14-4-5-18(26)15(9-14)24(32)34-3/h4-5,8-12H,6-7H2,1-3H3,(H,28,29,30)
InChIKeyXOWVTGNMFBETAB-UHFFFAOYSA-N
MW486.91 g/mol
LogP5.25
Rot. Bonds7

About methyl 5-[6-[2-(7-chloro-5-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate

methyl 5-[6-[2-(7-chloro-5-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate (PubChem CID 135333391) has the molecular formula C24H21ClF2N4O3 and a molecular weight of 486.91 g/mol. Its IUPAC name is methyl 5-[6-[2-(7-chloro-5-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[6-[2-(7-chloro-5-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate
PubChem CID135333391
Molecular FormulaC24H21ClF2N4O3
Molecular Weight486.91 g/mol
Exact Mass486.13
IUPAC Namemethyl 5-[6-[2-(7-chloro-5-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(-c2cc(NCCn3c(C)cc4c(OC)c(F)cc(Cl)c43)ncn2)ccc1F
InChIInChI=1S/C24H21ClF2N4O3/c1-13-8-16-22(17(25)10-19(27)23(16)33-2)31(13)7-6-28-21-11-20(29-12-30-21)14-4-5-18(26)15(9-14)24(32)34-3/h4-5,8-12H,6-7H2,1-3H3,(H,28,29,30)
InChIKeyXOWVTGNMFBETAB-UHFFFAOYSA-N
XLogP5.25
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.91
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-[2-(7-chloro-5-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate?
The IUPAC name of methyl 5-[6-[2-(7-chloro-5-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate (CID 135333391) is methyl 5-[6-[2-(7-chloro-5-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[6-[2-(7-chloro-5-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[6-[2-(7-chloro-5-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate is COC(=O)c1cc(-c2cc(NCCn3c(C)cc4c(OC)c(F)cc(Cl)c43)ncn2)ccc1F.
What is the InChIKey of methyl 5-[6-[2-(7-chloro-5-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate?
The InChIKey is XOWVTGNMFBETAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4O3/c1-13-8-16-22(17(25)10-19(27)23(16)33-2)31(13)7-6-28-21-11-20(29-12-30-21)14-4-5-18(26)15(9-14)24(32)34-3/h4-5,8-12H,6-7H2,1-3H3,(H,28,29,30).
What are the key properties of methyl 5-[6-[2-(7-chloro-5-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate?
methyl 5-[6-[2-(7-chloro-5-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate has a molecular weight of 486.91 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-[2-(7-chloro-5-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-fluorobenzoate is sourced from PubChem (CID 135333391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).