2-[(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C26H28ClN3O4 — CID 59300517

About 2-[(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 59300517) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• PubChem CID: 59300517
• Molecular Formula: C26H28ClN3O4
• Molecular Weight: 481.98 g/mol
• Exact Mass: 481.18
• IUPAC Name: 2-[(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• SMILES: COc1ccc(-c2cnc(Cl)nc2N(C)CCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1
• InChI: InChI=1S/C26H28ClN3O4/c1-30(25-23(16-28-26(27)29-25)17-6-8-20(33-2)9-7-17)12-3-13-34-21-10-11-22-18(14-21)4-5-19(22)15-24(31)32/h6-11,14,16,19H,3-5,12-13,15H2,1-2H3,(H,31,32)/t19-/m0/s1
• InChIKey: FLMIMYFIXVTQNJ-IBGZPJMESA-N
• XLogP: 5.22
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.98
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The IUPAC name of 2-[(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 59300517) is 2-[(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

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

The canonical SMILES for 2-[(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is COc1ccc(-c2cnc(Cl)nc2N(C)CCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1.

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

The InChIKey is FLMIMYFIXVTQNJ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-30(25-23(16-28-26(27)29-25)17-6-8-20(33-2)9-7-17)12-3-13-34-21-10-11-22-18(14-21)4-5-19(22)15-24(31)32/h6-11,14,16,19H,3-5,12-13,15H2,1-2H3,(H,31,32)/t19-/m0/s1.

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

2-[(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 481.98 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-5-[3-[[2-chloro-5-(4-methoxyphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 59300517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).