tert-butyl 4-[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate

C29H32F2N6O3 — CID 138701080

IUPACtert-butyl 4-[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate
SMILESCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3F)c2n1
InChIInChI=1S/C29H32F2N6O3/c1-17-24-26(35-27(33-17)39-5)37(25(34-24)21-12-22(30)15-32-14-21)16-20-7-6-19(13-23(20)31)18-8-10-36(11-9-18)28(38)40-29(2,3)4/h6-7,12-15,18H,8-11,16H2,1-5H3
InChIKeyLQKJHYZEGMVUHD-UHFFFAOYSA-N
MW550.61 g/mol
LogP5.65
Rot. Bonds5

About tert-butyl 4-[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate (PubChem CID 138701080) has the molecular formula C29H32F2N6O3 and a molecular weight of 550.61 g/mol. Its IUPAC name is tert-butyl 4-[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate
PubChem CID138701080
Molecular FormulaC29H32F2N6O3
Molecular Weight550.61 g/mol
Exact Mass550.25
IUPAC Nametert-butyl 4-[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate
SMILESCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3F)c2n1
InChIInChI=1S/C29H32F2N6O3/c1-17-24-26(35-27(33-17)39-5)37(25(34-24)21-12-22(30)15-32-14-21)16-20-7-6-19(13-23(20)31)18-8-10-36(11-9-18)28(38)40-29(2,3)4/h6-7,12-15,18H,8-11,16H2,1-5H3
InChIKeyLQKJHYZEGMVUHD-UHFFFAOYSA-N
XLogP5.65
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate (CID 138701080) is tert-butyl 4-[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate is COc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3F)c2n1.
What is the InChIKey of tert-butyl 4-[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate?
The InChIKey is LQKJHYZEGMVUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O3/c1-17-24-26(35-27(33-17)39-5)37(25(34-24)21-12-22(30)15-32-14-21)16-20-7-6-19(13-23(20)31)18-8-10-36(11-9-18)28(38)40-29(2,3)4/h6-7,12-15,18H,8-11,16H2,1-5H3.
What are the key properties of tert-butyl 4-[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate has a molecular weight of 550.61 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 138701080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).