2-[(1S)-5-[3-[[2-(4-tert-butylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C30H37N3O3 — CID 10390756

About 2-[(1S)-5-[3-[[2-(4-tert-butylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[[2-(4-tert-butylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 10390756) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[[2-(4-tert-butylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S)-5-[3-[[2-(4-tert-butylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• PubChem CID: 10390756
• Molecular Formula: C30H37N3O3
• Molecular Weight: 487.64 g/mol
• Exact Mass: 487.28
• IUPAC Name: 2-[(1S)-5-[3-[[2-(4-tert-butylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• SMILES: Cc1cnc(-c2ccc(C(C)(C)C)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
• InChI: InChI=1S/C30H37N3O3/c1-20-19-31-28(21-9-11-24(12-10-21)30(2,3)4)32-29(20)33(5)15-6-16-36-25-13-14-26-22(17-25)7-8-23(26)18-27(34)35/h9-14,17,19,23H,6-8,15-16,18H2,1-5H3,(H,34,35)/t23-/m0/s1
• InChIKey: YYSQBOCFMKFZAV-QHCPKHFHSA-N
• XLogP: 6.16
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.64
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-[[2-(4-tert-butylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The IUPAC name of 2-[(1S)-5-[3-[[2-(4-tert-butylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 10390756) is 2-[(1S)-5-[3-[[2-(4-tert-butylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

What is the SMILES notation for 2-[(1S)-5-[3-[[2-(4-tert-butylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The canonical SMILES for 2-[(1S)-5-[3-[[2-(4-tert-butylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is Cc1cnc(-c2ccc(C(C)(C)C)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O.

What is the InChIKey of 2-[(1S)-5-[3-[[2-(4-tert-butylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The InChIKey is YYSQBOCFMKFZAV-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-20-19-31-28(21-9-11-24(12-10-21)30(2,3)4)32-29(20)33(5)15-6-16-36-25-13-14-26-22(17-25)7-8-23(26)18-27(34)35/h9-14,17,19,23H,6-8,15-16,18H2,1-5H3,(H,34,35)/t23-/m0/s1.

What are the key properties of 2-[(1S)-5-[3-[[2-(4-tert-butylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

2-[(1S)-5-[3-[[2-(4-tert-butylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 487.64 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-5-[3-[[2-(4-tert-butylphenyl)-5-methylpyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 10390756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).