tert-butyl 2-[8-[2-fluoro-4-(1-phenylethoxy)phenyl]-7H-purin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C29H30FN5O3 — CID 175829426

IUPACtert-butyl 2-[8-[2-fluoro-4-(1-phenylethoxy)phenyl]-7H-purin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(Oc1ccc(-c2nc3ncnc(C4CC=CCN4C(=O)OC(C)(C)C)c3[nH]2)c(F)c1)c1ccccc1
InChIInChI=1S/C29H30FN5O3/c1-18(19-10-6-5-7-11-19)37-20-13-14-21(22(30)16-20)26-33-25-24(31-17-32-27(25)34-26)23-12-8-9-15-35(23)28(36)38-29(2,3)4/h5-11,13-14,16-18,23H,12,15H2,1-4H3,(H,31,32,33,34)
InChIKeySDRRDSYNFJBJBG-UHFFFAOYSA-N
MW515.59 g/mol
LogP6.54
Rot. Bonds5

About tert-butyl 2-[8-[2-fluoro-4-(1-phenylethoxy)phenyl]-7H-purin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 2-[8-[2-fluoro-4-(1-phenylethoxy)phenyl]-7H-purin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 175829426) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is tert-butyl 2-[8-[2-fluoro-4-(1-phenylethoxy)phenyl]-7H-purin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[8-[2-fluoro-4-(1-phenylethoxy)phenyl]-7H-purin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID175829426
Molecular FormulaC29H30FN5O3
Molecular Weight515.59 g/mol
Exact Mass515.23
IUPAC Nametert-butyl 2-[8-[2-fluoro-4-(1-phenylethoxy)phenyl]-7H-purin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(Oc1ccc(-c2nc3ncnc(C4CC=CCN4C(=O)OC(C)(C)C)c3[nH]2)c(F)c1)c1ccccc1
InChIInChI=1S/C29H30FN5O3/c1-18(19-10-6-5-7-11-19)37-20-13-14-21(22(30)16-20)26-33-25-24(31-17-32-27(25)34-26)23-12-8-9-15-35(23)28(36)38-29(2,3)4/h5-11,13-14,16-18,23H,12,15H2,1-4H3,(H,31,32,33,34)
InChIKeySDRRDSYNFJBJBG-UHFFFAOYSA-N
XLogP6.54
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[8-[2-fluoro-4-(1-phenylethoxy)phenyl]-7H-purin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-[8-[2-fluoro-4-(1-phenylethoxy)phenyl]-7H-purin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 175829426) is tert-butyl 2-[8-[2-fluoro-4-(1-phenylethoxy)phenyl]-7H-purin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[8-[2-fluoro-4-(1-phenylethoxy)phenyl]-7H-purin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[8-[2-fluoro-4-(1-phenylethoxy)phenyl]-7H-purin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(Oc1ccc(-c2nc3ncnc(C4CC=CCN4C(=O)OC(C)(C)C)c3[nH]2)c(F)c1)c1ccccc1.
What is the InChIKey of tert-butyl 2-[8-[2-fluoro-4-(1-phenylethoxy)phenyl]-7H-purin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is SDRRDSYNFJBJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-18(19-10-6-5-7-11-19)37-20-13-14-21(22(30)16-20)26-33-25-24(31-17-32-27(25)34-26)23-12-8-9-15-35(23)28(36)38-29(2,3)4/h5-11,13-14,16-18,23H,12,15H2,1-4H3,(H,31,32,33,34).
What are the key properties of tert-butyl 2-[8-[2-fluoro-4-(1-phenylethoxy)phenyl]-7H-purin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 2-[8-[2-fluoro-4-(1-phenylethoxy)phenyl]-7H-purin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 515.59 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[8-[2-fluoro-4-(1-phenylethoxy)phenyl]-7H-purin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 175829426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).