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

C30H34F2N6O2 — CID 160516656

IUPACtert-butyl 4-[[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl]methyl]piperidine-1-carboxylate
SMILESCc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(CC4CCN(C(=O)OC(C)(C)C)CC4)cc3F)c2n1
InChIInChI=1S/C30H34F2N6O2/c1-18-26-28(35-19(2)34-18)38(27(36-26)23-14-24(31)16-33-15-23)17-22-7-6-21(13-25(22)32)12-20-8-10-37(11-9-20)29(39)40-30(3,4)5/h6-7,13-16,20H,8-12,17H2,1-5H3
InChIKeyUWMLFYIEVLFZKM-UHFFFAOYSA-N
MW548.64 g/mol
LogP6.02
Rot. Bonds5

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

tert-butyl 4-[[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl]methyl]piperidine-1-carboxylate (PubChem CID 160516656) has the molecular formula C30H34F2N6O2 and a molecular weight of 548.64 g/mol. Its IUPAC name is tert-butyl 4-[[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl]methyl]piperidine-1-carboxylate
PubChem CID160516656
Molecular FormulaC30H34F2N6O2
Molecular Weight548.64 g/mol
Exact Mass548.27
IUPAC Nametert-butyl 4-[[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl]methyl]piperidine-1-carboxylate
SMILESCc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(CC4CCN(C(=O)OC(C)(C)C)CC4)cc3F)c2n1
InChIInChI=1S/C30H34F2N6O2/c1-18-26-28(35-19(2)34-18)38(27(36-26)23-14-24(31)16-33-15-23)17-22-7-6-21(13-25(22)32)12-20-8-10-37(11-9-20)29(39)40-30(3,4)5/h6-7,13-16,20H,8-12,17H2,1-5H3
InChIKeyUWMLFYIEVLFZKM-UHFFFAOYSA-N
XLogP6.02
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,3-dihydroisoindole-2-carboxylate
CID 138700790
tert-butyl 4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 123431463
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
tert-butyl 4-(quinolin-6-ylmethyl)piperidine-1-carboxylate
CID 174880299
tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate
CID 10496741
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl 4-[(2,4-difluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylate
CID 159612931
tert-butyl 4-[2-(4-methyl-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperidine-1-carboxylate
CID 12972791
tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate
CID 121305369
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-[3-fluoro-4-[[8-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163809067

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl]methyl]piperidine-1-carboxylate (CID 160516656) is tert-butyl 4-[[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl]methyl]piperidine-1-carboxylate is Cc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(CC4CCN(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)-2,6-dimethylpurin-9-yl]methyl]phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is UWMLFYIEVLFZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6O2/c1-18-26-28(35-19(2)34-18)38(27(36-26)23-14-24(31)16-33-15-23)17-22-7-6-21(13-25(22)32)12-20-8-10-37(11-9-20)29(39)40-30(3,4)5/h6-7,13-16,20H,8-12,17H2,1-5H3.
What are the key properties of tert-butyl 4-[[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 548.64 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 160516656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).