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

C25H25FN4O2 — CID 135333591

IUPAC4-[6-[2-(7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid
SMILESCCCc1cc(-c2cc(NCCn3c(C)cc4cccc(F)c43)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H25FN4O2/c1-3-5-17-13-18(8-9-20(17)25(31)32)22-14-23(29-15-28-22)27-10-11-30-16(2)12-19-6-4-7-21(26)24(19)30/h4,6-9,12-15H,3,5,10-11H2,1-2H3,(H,31,32)(H,27,28,29)
InChIKeyVUJAGXPKEDSSAF-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.31
Rot. Bonds8

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

4-[6-[2-(7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid (PubChem CID 135333591) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-[6-[2-(7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid.

Molecular Properties

Compound Name4-[6-[2-(7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid
PubChem CID135333591
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name4-[6-[2-(7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid
SMILESCCCc1cc(-c2cc(NCCn3c(C)cc4cccc(F)c43)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H25FN4O2/c1-3-5-17-13-18(8-9-20(17)25(31)32)22-14-23(29-15-28-22)27-10-11-30-16(2)12-19-6-4-7-21(26)24(19)30/h4,6-9,12-15H,3,5,10-11H2,1-2H3,(H,31,32)(H,27,28,29)
InChIKeyVUJAGXPKEDSSAF-UHFFFAOYSA-N
XLogP5.31
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid?
The IUPAC name of 4-[6-[2-(7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid (CID 135333591) is 4-[6-[2-(7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid.
What is the SMILES notation for 4-[6-[2-(7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid?
The canonical SMILES for 4-[6-[2-(7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid is CCCc1cc(-c2cc(NCCn3c(C)cc4cccc(F)c43)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-(7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid?
The InChIKey is VUJAGXPKEDSSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-3-5-17-13-18(8-9-20(17)25(31)32)22-14-23(29-15-28-22)27-10-11-30-16(2)12-19-6-4-7-21(26)24(19)30/h4,6-9,12-15H,3,5,10-11H2,1-2H3,(H,31,32)(H,27,28,29).
What are the key properties of 4-[6-[2-(7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid?
4-[6-[2-(7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid has a molecular weight of 432.50 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid is sourced from PubChem (CID 135333591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).