4-[2-(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-fluoro-3H-indol-6-yl]pyrimidin-2-amine

C24H23FN4O — CID 58164354

IUPAC4-[2-(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-fluoro-3H-indol-6-yl]pyrimidin-2-amine
SMILESCCOc1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(F)c3C1)CC2
InChIInChI=1S/C24H23FN4O/c1-2-30-18-6-5-14-3-4-15(9-16(14)10-18)22-13-19-20(25)11-17(12-23(19)28-22)21-7-8-27-24(26)29-21/h5-8,10-12,15H,2-4,9,13H2,1H3,(H2,26,27,29)
InChIKeyCZNOBSKXFXFBGZ-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.70
Rot. Bonds4

About 4-[2-(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-fluoro-3H-indol-6-yl]pyrimidin-2-amine

4-[2-(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-fluoro-3H-indol-6-yl]pyrimidin-2-amine (PubChem CID 58164354) has the molecular formula C24H23FN4O and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-[2-(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-fluoro-3H-indol-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-fluoro-3H-indol-6-yl]pyrimidin-2-amine
PubChem CID58164354
Molecular FormulaC24H23FN4O
Molecular Weight402.47 g/mol
Exact Mass402.19
IUPAC Name4-[2-(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-fluoro-3H-indol-6-yl]pyrimidin-2-amine
SMILESCCOc1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(F)c3C1)CC2
InChIInChI=1S/C24H23FN4O/c1-2-30-18-6-5-14-3-4-15(9-16(14)10-18)22-13-19-20(25)11-17(12-23(19)28-22)21-7-8-27-24(26)29-21/h5-8,10-12,15H,2-4,9,13H2,1H3,(H2,26,27,29)
InChIKeyCZNOBSKXFXFBGZ-UHFFFAOYSA-N
XLogP4.70
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-fluoro-3H-indol-6-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-fluoro-3H-indol-6-yl]pyrimidin-2-amine (CID 58164354) is 4-[2-(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-fluoro-3H-indol-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-fluoro-3H-indol-6-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-fluoro-3H-indol-6-yl]pyrimidin-2-amine is CCOc1ccc2c(c1)CC(C1=Nc3cc(-c4ccnc(N)n4)cc(F)c3C1)CC2.
What is the InChIKey of 4-[2-(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-fluoro-3H-indol-6-yl]pyrimidin-2-amine?
The InChIKey is CZNOBSKXFXFBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O/c1-2-30-18-6-5-14-3-4-15(9-16(14)10-18)22-13-19-20(25)11-17(12-23(19)28-22)21-7-8-27-24(26)29-21/h5-8,10-12,15H,2-4,9,13H2,1H3,(H2,26,27,29).
What are the key properties of 4-[2-(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-fluoro-3H-indol-6-yl]pyrimidin-2-amine?
4-[2-(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-fluoro-3H-indol-6-yl]pyrimidin-2-amine has a molecular weight of 402.47 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-fluoro-3H-indol-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 58164354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).