2-[(1R,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetic acid

C27H26N2O5 — CID 71177036

IUPAC2-[(1R,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetic acid
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(C[C@@H]4CC[C@@H](OCC(=O)O)C4)c23)cc1
InChIInChI=1S/C27H26N2O5/c1-32-20-11-8-18(9-12-20)24-25-22(14-17-7-10-21(13-17)33-15-23(30)31)28-16-29-27(25)34-26(24)19-5-3-2-4-6-19/h2-6,8-9,11-12,16-17,21H,7,10,13-15H2,1H3,(H,30,31)/t17-,21-/m1/s1
InChIKeyJUNHXDKQIPSDAX-DYESRHJHSA-N
MW458.51 g/mol
LogP5.38
Rot. Bonds8

About 2-[(1R,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetic acid

2-[(1R,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetic acid (PubChem CID 71177036) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-[(1R,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetic acid.

Molecular Properties

Compound Name2-[(1R,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetic acid
PubChem CID71177036
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name2-[(1R,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetic acid
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(C[C@@H]4CC[C@@H](OCC(=O)O)C4)c23)cc1
InChIInChI=1S/C27H26N2O5/c1-32-20-11-8-18(9-12-20)24-25-22(14-17-7-10-21(13-17)33-15-23(30)31)28-16-29-27(25)34-26(24)19-5-3-2-4-6-19/h2-6,8-9,11-12,16-17,21H,7,10,13-15H2,1H3,(H,30,31)/t17-,21-/m1/s1
InChIKeyJUNHXDKQIPSDAX-DYESRHJHSA-N
XLogP5.38
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetic acid with MolForge

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Related Compounds

tert-butyl 2-[(1S,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetate
CID 70870525
2-[(1R,3S)-3-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid
CID 58280263
2-[(1S,3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid
CID 58280066
tert-butyl 2-[(1R)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]oxyacetate
CID 70870495
6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyhexanoic acid
CID 58016957
tert-butyl 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]acetate
CID 67160804
3-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclohexan-1-ol
CID 58280188
2-[4-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxybutan-2-yloxy]acetic acid
CID 69078820
2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]anilino]acetic acid
CID 70870504
6-(4-methoxyphenyl)-5-(4-phenylphenyl)furo[2,3-d]pyrimidin-4-amine
CID 10271893
[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]methanol
CID 58016781
7-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]heptan-2-one
CID 143503812

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetic acid?
The IUPAC name of 2-[(1R,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetic acid (CID 71177036) is 2-[(1R,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetic acid.
What is the SMILES notation for 2-[(1R,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetic acid?
The canonical SMILES for 2-[(1R,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetic acid is COc1ccc(-c2c(-c3ccccc3)oc3ncnc(C[C@@H]4CC[C@@H](OCC(=O)O)C4)c23)cc1.
What is the InChIKey of 2-[(1R,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetic acid?
The InChIKey is JUNHXDKQIPSDAX-DYESRHJHSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-32-20-11-8-18(9-12-20)24-25-22(14-17-7-10-21(13-17)33-15-23(30)31)28-16-29-27(25)34-26(24)19-5-3-2-4-6-19/h2-6,8-9,11-12,16-17,21H,7,10,13-15H2,1H3,(H,30,31)/t17-,21-/m1/s1.
What are the key properties of 2-[(1R,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetic acid?
2-[(1R,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetic acid has a molecular weight of 458.51 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetic acid is sourced from PubChem (CID 71177036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).