2-[(1S)-5-[3-[[5-methyl-2-(3-methylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C26H29N3O3 — CID 67019096

IUPAC2-[(1S)-5-[3-[[5-methyl-2-(3-methylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1cccc(-c2ncc(C)c(NCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)c1
InChIInChI=1S/C26H29N3O3/c1-17-5-3-6-21(13-17)26-28-16-18(2)25(29-26)27-11-4-12-32-22-9-10-23-19(14-22)7-8-20(23)15-24(30)31/h3,5-6,9-10,13-14,16,20H,4,7-8,11-12,15H2,1-2H3,(H,30,31)(H,27,28,29)/t20-/m0/s1
InChIKeyHEBHMDJAOHGPCE-FQEVSTJZSA-N
MW431.54 g/mol
LogP5.15
Rot. Bonds9

About 2-[(1S)-5-[3-[[5-methyl-2-(3-methylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[[5-methyl-2-(3-methylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 67019096) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[[5-methyl-2-(3-methylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[[5-methyl-2-(3-methylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID67019096
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name2-[(1S)-5-[3-[[5-methyl-2-(3-methylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1cccc(-c2ncc(C)c(NCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)c1
InChIInChI=1S/C26H29N3O3/c1-17-5-3-6-21(13-17)26-28-16-18(2)25(29-26)27-11-4-12-32-22-9-10-23-19(14-22)7-8-20(23)15-24(30)31/h3,5-6,9-10,13-14,16,20H,4,7-8,11-12,15H2,1-2H3,(H,30,31)(H,27,28,29)/t20-/m0/s1
InChIKeyHEBHMDJAOHGPCE-FQEVSTJZSA-N
XLogP5.15
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-[[5-methyl-2-(3-methylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[[5-methyl-2-(3-methylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 67019096) is 2-[(1S)-5-[3-[[5-methyl-2-(3-methylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[[5-methyl-2-(3-methylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[[5-methyl-2-(3-methylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is Cc1cccc(-c2ncc(C)c(NCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)c1.
What is the InChIKey of 2-[(1S)-5-[3-[[5-methyl-2-(3-methylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is HEBHMDJAOHGPCE-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-17-5-3-6-21(13-17)26-28-16-18(2)25(29-26)27-11-4-12-32-22-9-10-23-19(14-22)7-8-20(23)15-24(30)31/h3,5-6,9-10,13-14,16,20H,4,7-8,11-12,15H2,1-2H3,(H,30,31)(H,27,28,29)/t20-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[[5-methyl-2-(3-methylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[[5-methyl-2-(3-methylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 431.54 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-[[5-methyl-2-(3-methylphenyl)pyrimidin-4-yl]amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 67019096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).