tert-butyl 2-[(1S,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetate

C31H34N2O5 — CID 70870525

IUPACtert-butyl 2-[(1S,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetate
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(C[C@@H]4CC[C@H](OCC(=O)OC(C)(C)C)C4)c23)cc1
InChIInChI=1S/C31H34N2O5/c1-31(2,3)38-26(34)18-36-24-13-10-20(16-24)17-25-28-27(21-11-14-23(35-4)15-12-21)29(22-8-6-5-7-9-22)37-30(28)33-19-32-25/h5-9,11-12,14-15,19-20,24H,10,13,16-18H2,1-4H3/t20-,24+/m1/s1
InChIKeyLBNLMVQOSVNHNH-YKSBVNFPSA-N
MW514.62 g/mol
LogP6.63
Rot. Bonds8

About tert-butyl 2-[(1S,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetate

tert-butyl 2-[(1S,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetate (PubChem CID 70870525) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is tert-butyl 2-[(1S,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetate
PubChem CID70870525
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Nametert-butyl 2-[(1S,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetate
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(C[C@@H]4CC[C@H](OCC(=O)OC(C)(C)C)C4)c23)cc1
InChIInChI=1S/C31H34N2O5/c1-31(2,3)38-26(34)18-36-24-13-10-20(16-24)17-25-28-27(21-11-14-23(35-4)15-12-21)29(22-8-6-5-7-9-22)37-30(28)33-19-32-25/h5-9,11-12,14-15,19-20,24H,10,13,16-18H2,1-4H3/t20-,24+/m1/s1
InChIKeyLBNLMVQOSVNHNH-YKSBVNFPSA-N
XLogP6.63
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(1S,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetate?
The IUPAC name of tert-butyl 2-[(1S,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetate (CID 70870525) is tert-butyl 2-[(1S,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[(1S,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetate?
The canonical SMILES for tert-butyl 2-[(1S,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetate is COc1ccc(-c2c(-c3ccccc3)oc3ncnc(C[C@@H]4CC[C@H](OCC(=O)OC(C)(C)C)C4)c23)cc1.
What is the InChIKey of tert-butyl 2-[(1S,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetate?
The InChIKey is LBNLMVQOSVNHNH-YKSBVNFPSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-31(2,3)38-26(34)18-36-24-13-10-20(16-24)17-25-28-27(21-11-14-23(35-4)15-12-21)29(22-8-6-5-7-9-22)37-30(28)33-19-32-25/h5-9,11-12,14-15,19-20,24H,10,13,16-18H2,1-4H3/t20-,24+/m1/s1.
What are the key properties of tert-butyl 2-[(1S,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetate?
tert-butyl 2-[(1S,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetate has a molecular weight of 514.62 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetate is sourced from PubChem (CID 70870525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).