4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid

C24H22ClFN4O3 — CID 135333460

IUPAC4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4c(Cl)ccc(F)c43)ncn2)ccc1C(=O)O
InChIInChI=1S/C24H22ClFN4O3/c1-3-33-21-11-15(4-5-16(21)24(31)32)20-12-22(29-13-28-20)27-8-9-30-14(2)10-17-18(25)6-7-19(26)23(17)30/h4-7,10-13H,3,8-9H2,1-2H3,(H,31,32)(H,27,28,29)
InChIKeyXEEUUILCXIXLSI-UHFFFAOYSA-N
MW468.92 g/mol
LogP5.41
Rot. Bonds8

About 4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid

4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid (PubChem CID 135333460) has the molecular formula C24H22ClFN4O3 and a molecular weight of 468.92 g/mol. Its IUPAC name is 4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
PubChem CID135333460
Molecular FormulaC24H22ClFN4O3
Molecular Weight468.92 g/mol
Exact Mass468.14
IUPAC Name4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4c(Cl)ccc(F)c43)ncn2)ccc1C(=O)O
InChIInChI=1S/C24H22ClFN4O3/c1-3-33-21-11-15(4-5-16(21)24(31)32)20-12-22(29-13-28-20)27-8-9-30-14(2)10-17-18(25)6-7-19(26)23(17)30/h4-7,10-13H,3,8-9H2,1-2H3,(H,31,32)(H,27,28,29)
InChIKeyXEEUUILCXIXLSI-UHFFFAOYSA-N
XLogP5.41
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.92
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The IUPAC name of 4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid (CID 135333460) is 4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid.
What is the SMILES notation for 4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The canonical SMILES for 4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid is CCOc1cc(-c2cc(NCCn3c(C)cc4c(Cl)ccc(F)c43)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The InChIKey is XEEUUILCXIXLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O3/c1-3-33-21-11-15(4-5-16(21)24(31)32)20-12-22(29-13-28-20)27-8-9-30-14(2)10-17-18(25)6-7-19(26)23(17)30/h4-7,10-13H,3,8-9H2,1-2H3,(H,31,32)(H,27,28,29).
What are the key properties of 4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid has a molecular weight of 468.92 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid is sourced from PubChem (CID 135333460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).