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

C27H30ClN3O3 — CID 87238230

IUPAC2-[(1S)-5-[3-[[2-chloro-5-(4-ethylphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCc1ccc(-c2cnc(Cl)nc2N(C)CCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1
InChIInChI=1S/C27H30ClN3O3/c1-3-18-5-7-19(8-6-18)24-17-29-27(28)30-26(24)31(2)13-4-14-34-22-11-12-23-20(15-22)9-10-21(23)16-25(32)33/h5-8,11-12,15,17,21H,3-4,9-10,13-14,16H2,1-2H3,(H,32,33)/t21-/m0/s1
InChIKeyRGHSLPXKHIICMZ-NRFANRHFSA-N
MW480.01 g/mol
LogP5.77
Rot. Bonds10

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

2-[(1S)-5-[3-[[2-chloro-5-(4-ethylphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 87238230) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[[2-chloro-5-(4-ethylphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[[2-chloro-5-(4-ethylphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID87238230
Molecular FormulaC27H30ClN3O3
Molecular Weight480.01 g/mol
Exact Mass479.20
IUPAC Name2-[(1S)-5-[3-[[2-chloro-5-(4-ethylphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCc1ccc(-c2cnc(Cl)nc2N(C)CCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1
InChIInChI=1S/C27H30ClN3O3/c1-3-18-5-7-19(8-6-18)24-17-29-27(28)30-26(24)31(2)13-4-14-34-22-11-12-23-20(15-22)9-10-21(23)16-25(32)33/h5-8,11-12,15,17,21H,3-4,9-10,13-14,16H2,1-2H3,(H,32,33)/t21-/m0/s1
InChIKeyRGHSLPXKHIICMZ-NRFANRHFSA-N
XLogP5.77
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 55.77
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-(4-ethylphenyl)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-ethylphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 87238230) is 2-[(1S)-5-[3-[[2-chloro-5-(4-ethylphenyl)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-ethylphenyl)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-ethylphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CCc1ccc(-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-ethylphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is RGHSLPXKHIICMZ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c1-3-18-5-7-19(8-6-18)24-17-29-27(28)30-26(24)31(2)13-4-14-34-22-11-12-23-20(15-22)9-10-21(23)16-25(32)33/h5-8,11-12,15,17,21H,3-4,9-10,13-14,16H2,1-2H3,(H,32,33)/t21-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[[2-chloro-5-(4-ethylphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[[2-chloro-5-(4-ethylphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 480.01 g/mol, XLogP of 5.77, 10 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-(4-ethylphenyl)pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 87238230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).