2-[(1S)-5-[3-[(2-chloro-5-methylpyrimidin-4-yl)-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid

C24H32ClN3O3 — CID 86761108

IUPAC2-[(1S)-5-[3-[(2-chloro-5-methylpyrimidin-4-yl)-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
SMILESCCCN(CCCOc1ccc2c(c1)CC[C@H]2C(CC)C(=O)O)c1nc(Cl)ncc1C
InChIInChI=1S/C24H32ClN3O3/c1-4-11-28(22-16(3)15-26-24(25)27-22)12-6-13-31-18-8-10-20-17(14-18)7-9-21(20)19(5-2)23(29)30/h8,10,14-15,19,21H,4-7,9,11-13H2,1-3H3,(H,29,30)/t19?,21-/m0/s1
InChIKeyUTBLMHNJLQVTAY-QWAKEFERSA-N
MW445.99 g/mol
LogP5.26
Rot. Bonds11

About 2-[(1S)-5-[3-[(2-chloro-5-methylpyrimidin-4-yl)-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid

2-[(1S)-5-[3-[(2-chloro-5-methylpyrimidin-4-yl)-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid (PubChem CID 86761108) has the molecular formula C24H32ClN3O3 and a molecular weight of 445.99 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[(2-chloro-5-methylpyrimidin-4-yl)-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[(2-chloro-5-methylpyrimidin-4-yl)-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
PubChem CID86761108
Molecular FormulaC24H32ClN3O3
Molecular Weight445.99 g/mol
Exact Mass445.21
IUPAC Name2-[(1S)-5-[3-[(2-chloro-5-methylpyrimidin-4-yl)-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
SMILESCCCN(CCCOc1ccc2c(c1)CC[C@H]2C(CC)C(=O)O)c1nc(Cl)ncc1C
InChIInChI=1S/C24H32ClN3O3/c1-4-11-28(22-16(3)15-26-24(25)27-22)12-6-13-31-18-8-10-20-17(14-18)7-9-21(20)19(5-2)23(29)30/h8,10,14-15,19,21H,4-7,9,11-13H2,1-3H3,(H,29,30)/t19?,21-/m0/s1
InChIKeyUTBLMHNJLQVTAY-QWAKEFERSA-N
XLogP5.26
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.99
LogP ≤ 55.26
H-Bond Donors ≤ 51
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-[(2-chloro-5-methylpyrimidin-4-yl)-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?
The IUPAC name of 2-[(1S)-5-[3-[(2-chloro-5-methylpyrimidin-4-yl)-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid (CID 86761108) is 2-[(1S)-5-[3-[(2-chloro-5-methylpyrimidin-4-yl)-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[(2-chloro-5-methylpyrimidin-4-yl)-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?
The canonical SMILES for 2-[(1S)-5-[3-[(2-chloro-5-methylpyrimidin-4-yl)-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid is CCCN(CCCOc1ccc2c(c1)CC[C@H]2C(CC)C(=O)O)c1nc(Cl)ncc1C.
What is the InChIKey of 2-[(1S)-5-[3-[(2-chloro-5-methylpyrimidin-4-yl)-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?
The InChIKey is UTBLMHNJLQVTAY-QWAKEFERSA-N. The full InChI is InChI=1S/C24H32ClN3O3/c1-4-11-28(22-16(3)15-26-24(25)27-22)12-6-13-31-18-8-10-20-17(14-18)7-9-21(20)19(5-2)23(29)30/h8,10,14-15,19,21H,4-7,9,11-13H2,1-3H3,(H,29,30)/t19?,21-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[(2-chloro-5-methylpyrimidin-4-yl)-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?
2-[(1S)-5-[3-[(2-chloro-5-methylpyrimidin-4-yl)-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid has a molecular weight of 445.99 g/mol, XLogP of 5.26, 11 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-chloro-5-methylpyrimidin-4-yl)-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid is sourced from PubChem (CID 86761108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).