3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide

C28H24FN5O2S — CID 58164159

About 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide

3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 58164159) has the molecular formula C28H24FN5O2S and a molecular weight of 513.60 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

• Compound Name: 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
• PubChem CID: 58164159
• Molecular Formula: C28H24FN5O2S
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.16
• IUPAC Name: 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
• SMILES: Nc1nccc(-c2cc(F)c3c(c2)N=C(C2COc4ccc(C(=O)NCCc5cccs5)cc4C2)C3)n1
• InChI: InChI=1S/C28H24FN5O2S/c29-22-12-17(23-6-8-32-28(30)34-23)13-25-21(22)14-24(33-25)19-11-18-10-16(3-4-26(18)36-15-19)27(35)31-7-5-20-2-1-9-37-20/h1-4,6,8-10,12-13,19H,5,7,11,14-15H2,(H,31,35)(H2,30,32,34)
• InChIKey: YDUZHAZZJBLHMG-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 102.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?

The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide (CID 58164159) is 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide.

What is the SMILES notation for 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?

The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide is Nc1nccc(-c2cc(F)c3c(c2)N=C(C2COc4ccc(C(=O)NCCc5cccs5)cc4C2)C3)n1.

What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?

The InChIKey is YDUZHAZZJBLHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O2S/c29-22-12-17(23-6-8-32-28(30)34-23)13-25-21(22)14-24(33-25)19-11-18-10-16(3-4-26(18)36-15-19)27(35)31-7-5-20-2-1-9-37-20/h1-4,6,8-10,12-13,19H,5,7,11,14-15H2,(H,31,35)(H2,30,32,34).

What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?

3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-3H-indol-2-yl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 58164159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).