tert-butyl (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-1-[2-(prop-2-enoxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate

C34H39ClFN5O5 — CID 171560686

IUPACtert-butyl (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-1-[2-(prop-2-enoxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate
SMILESC=CCOCc1nc(N2C[C@@H](Oc3ncc(Cl)cc3[C@@]3(F)CCNC[C@@H]3C)C[C@H]2C(=O)OC(C)(C)C)c2oc3ccccc3c2n1
InChIInChI=1S/C34H39ClFN5O5/c1-6-13-43-19-27-39-28-23-9-7-8-10-26(23)45-29(28)30(40-27)41-18-22(15-25(41)32(42)46-33(3,4)5)44-31-24(14-21(35)17-38-31)34(36)11-12-37-16-20(34)2/h6-10,14,17,20,22,25,37H,1,11-13,15-16,18-19H2,2-5H3/t20-,22-,25-,34+/m0/s1
InChIKeyGDJZIQCXARPELB-HRZBQUEMSA-N
MW652.17 g/mol
LogP6.29
Rot. Bonds9

About tert-butyl (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-1-[2-(prop-2-enoxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate

tert-butyl (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-1-[2-(prop-2-enoxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate (PubChem CID 171560686) has the molecular formula C34H39ClFN5O5 and a molecular weight of 652.17 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-1-[2-(prop-2-enoxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-1-[2-(prop-2-enoxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate
PubChem CID171560686
Molecular FormulaC34H39ClFN5O5
Molecular Weight652.17 g/mol
Exact Mass651.26
IUPAC Nametert-butyl (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-1-[2-(prop-2-enoxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate
SMILESC=CCOCc1nc(N2C[C@@H](Oc3ncc(Cl)cc3[C@@]3(F)CCNC[C@@H]3C)C[C@H]2C(=O)OC(C)(C)C)c2oc3ccccc3c2n1
InChIInChI=1S/C34H39ClFN5O5/c1-6-13-43-19-27-39-28-23-9-7-8-10-26(23)45-29(28)30(40-27)41-18-22(15-25(41)32(42)46-33(3,4)5)44-31-24(14-21(35)17-38-31)34(36)11-12-37-16-20(34)2/h6-10,14,17,20,22,25,37H,1,11-13,15-16,18-19H2,2-5H3/t20-,22-,25-,34+/m0/s1
InChIKeyGDJZIQCXARPELB-HRZBQUEMSA-N
XLogP6.29
TPSA111.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.17
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-1-[2-(prop-2-enoxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-1-[2-(prop-2-enoxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate (CID 171560686) is tert-butyl (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-1-[2-(prop-2-enoxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-1-[2-(prop-2-enoxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-1-[2-(prop-2-enoxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate is C=CCOCc1nc(N2C[C@@H](Oc3ncc(Cl)cc3[C@@]3(F)CCNC[C@@H]3C)C[C@H]2C(=O)OC(C)(C)C)c2oc3ccccc3c2n1.
What is the InChIKey of tert-butyl (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-1-[2-(prop-2-enoxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate?
The InChIKey is GDJZIQCXARPELB-HRZBQUEMSA-N. The full InChI is InChI=1S/C34H39ClFN5O5/c1-6-13-43-19-27-39-28-23-9-7-8-10-26(23)45-29(28)30(40-27)41-18-22(15-25(41)32(42)46-33(3,4)5)44-31-24(14-21(35)17-38-31)34(36)11-12-37-16-20(34)2/h6-10,14,17,20,22,25,37H,1,11-13,15-16,18-19H2,2-5H3/t20-,22-,25-,34+/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-1-[2-(prop-2-enoxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate?
tert-butyl (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-1-[2-(prop-2-enoxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate has a molecular weight of 652.17 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-1-[2-(prop-2-enoxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 171560686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).