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

C30H33N3O5 — CID 70870495

IUPACtert-butyl 2-[(1R)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]oxyacetate
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(NC4CC[C@@H](OCC(=O)OC(C)(C)C)C4)c23)cc1
InChIInChI=1S/C30H33N3O5/c1-30(2,3)38-24(34)17-36-23-15-12-21(16-23)33-28-26-25(19-10-13-22(35-4)14-11-19)27(20-8-6-5-7-9-20)37-29(26)32-18-31-28/h5-11,13-14,18,21,23H,12,15-17H2,1-4H3,(H,31,32,33)/t21?,23-/m1/s1
InChIKeyUNPPMIVKVBKLMU-JFGZAKSSSA-N
MW515.61 g/mol
LogP6.26
Rot. Bonds8

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

tert-butyl 2-[(1R)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]oxyacetate (PubChem CID 70870495) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is tert-butyl 2-[(1R)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]oxyacetate
PubChem CID70870495
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Nametert-butyl 2-[(1R)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]oxyacetate
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(NC4CC[C@@H](OCC(=O)OC(C)(C)C)C4)c23)cc1
InChIInChI=1S/C30H33N3O5/c1-30(2,3)38-24(34)17-36-23-15-12-21(16-23)33-28-26-25(19-10-13-22(35-4)14-11-19)27(20-8-6-5-7-9-20)37-29(26)32-18-31-28/h5-11,13-14,18,21,23H,12,15-17H2,1-4H3,(H,31,32,33)/t21?,23-/m1/s1
InChIKeyUNPPMIVKVBKLMU-JFGZAKSSSA-N
XLogP6.26
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]oxyacetate?
The IUPAC name of tert-butyl 2-[(1R)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]oxyacetate (CID 70870495) is tert-butyl 2-[(1R)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[(1R)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]oxyacetate?
The canonical SMILES for tert-butyl 2-[(1R)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]oxyacetate is COc1ccc(-c2c(-c3ccccc3)oc3ncnc(NC4CC[C@@H](OCC(=O)OC(C)(C)C)C4)c23)cc1.
What is the InChIKey of tert-butyl 2-[(1R)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]oxyacetate?
The InChIKey is UNPPMIVKVBKLMU-JFGZAKSSSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-30(2,3)38-24(34)17-36-23-15-12-21(16-23)33-28-26-25(19-10-13-22(35-4)14-11-19)27(20-8-6-5-7-9-20)37-29(26)32-18-31-28/h5-11,13-14,18,21,23H,12,15-17H2,1-4H3,(H,31,32,33)/t21?,23-/m1/s1.
What are the key properties of tert-butyl 2-[(1R)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]oxyacetate?
tert-butyl 2-[(1R)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]oxyacetate has a molecular weight of 515.61 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]oxyacetate is sourced from PubChem (CID 70870495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).