tert-butyl 4-[4-[6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-8-oxopurin-9-yl]piperidin-1-yl]piperidine-1-carboxylate

C31H37FN8O4 — CID 175992145

IUPACtert-butyl 4-[4-[6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-8-oxopurin-9-yl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(n3c(=O)n(-c4ccc(Oc5ccc(F)cc5)nc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C31H37FN8O4/c1-31(2,3)44-30(42)38-16-10-21(11-17-38)37-14-12-22(13-15-37)40-28-26(27(33)35-19-36-28)39(29(40)41)23-6-9-25(34-18-23)43-24-7-4-20(32)5-8-24/h4-9,18-19,21-22H,10-17H2,1-3H3,(H2,33,35,36)
InChIKeyUQBDMZUBADULCY-UHFFFAOYSA-N
MW604.69 g/mol
LogP4.53
Rot. Bonds5

About tert-butyl 4-[4-[6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-8-oxopurin-9-yl]piperidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-8-oxopurin-9-yl]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 175992145) has the molecular formula C31H37FN8O4 and a molecular weight of 604.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-8-oxopurin-9-yl]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-8-oxopurin-9-yl]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID175992145
Molecular FormulaC31H37FN8O4
Molecular Weight604.69 g/mol
Exact Mass604.29
IUPAC Nametert-butyl 4-[4-[6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-8-oxopurin-9-yl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(n3c(=O)n(-c4ccc(Oc5ccc(F)cc5)nc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C31H37FN8O4/c1-31(2,3)44-30(42)38-16-10-21(11-17-38)37-14-12-22(13-15-37)40-28-26(27(33)35-19-36-28)39(29(40)41)23-6-9-25(34-18-23)43-24-7-4-20(32)5-8-24/h4-9,18-19,21-22H,10-17H2,1-3H3,(H2,33,35,36)
InChIKeyUQBDMZUBADULCY-UHFFFAOYSA-N
XLogP4.53
TPSA133.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-8-oxopurin-9-yl]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-8-oxopurin-9-yl]piperidin-1-yl]piperidine-1-carboxylate (CID 175992145) is tert-butyl 4-[4-[6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-8-oxopurin-9-yl]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-8-oxopurin-9-yl]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-8-oxopurin-9-yl]piperidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCC(n3c(=O)n(-c4ccc(Oc5ccc(F)cc5)nc4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-8-oxopurin-9-yl]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is UQBDMZUBADULCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN8O4/c1-31(2,3)44-30(42)38-16-10-21(11-17-38)37-14-12-22(13-15-37)40-28-26(27(33)35-19-36-28)39(29(40)41)23-6-9-25(34-18-23)43-24-7-4-20(32)5-8-24/h4-9,18-19,21-22H,10-17H2,1-3H3,(H2,33,35,36).
What are the key properties of tert-butyl 4-[4-[6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-8-oxopurin-9-yl]piperidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-8-oxopurin-9-yl]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 604.69 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-8-oxopurin-9-yl]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175992145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).