tert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate

C16H21Cl2N5O2 — CID 58285323

IUPACtert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cnc3c(Cl)nc(Cl)nc32)CC1
InChIInChI=1S/C16H21Cl2N5O2/c1-16(2,3)25-15(24)22-6-4-10(5-7-22)8-23-9-19-11-12(17)20-14(18)21-13(11)23/h9-10H,4-8H2,1-3H3
InChIKeyNHFZFYJLFUSGNR-UHFFFAOYSA-N
MW386.28 g/mol
LogP3.78
Rot. Bonds2

About tert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate (PubChem CID 58285323) has the molecular formula C16H21Cl2N5O2 and a molecular weight of 386.28 g/mol. Its IUPAC name is tert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate
PubChem CID58285323
Molecular FormulaC16H21Cl2N5O2
Molecular Weight386.28 g/mol
Exact Mass385.11
IUPAC Nametert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cnc3c(Cl)nc(Cl)nc32)CC1
InChIInChI=1S/C16H21Cl2N5O2/c1-16(2,3)25-15(24)22-6-4-10(5-7-22)8-23-9-19-11-12(17)20-14(18)21-13(11)23/h9-10H,4-8H2,1-3H3
InChIKeyNHFZFYJLFUSGNR-UHFFFAOYSA-N
XLogP3.78
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 22309587
tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 165142189
methyl 7-chloro-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]imidazo[4,5-b]pyridine-6-carboxylate
CID 122458951
2,6-dichloro-9-[[(3R)-oxolan-3-yl]methyl]purine
CID 124560527
tert-butyl 4-[(3-chloro-5-nitropyrazol-1-yl)methyl]piperidine-1-carboxylate
CID 145427960
tert-butyl 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 164529534
tert-butyl 4-[2-(5-chloropyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 71630074
tert-butyl 3-(6-chloro-2-methylpurin-9-yl)piperidine-1-carboxylate
CID 144937286
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647831
tert-butyl 4-[[4-methyl-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
CID 86267273
tert-butyl 4-[(5-chloropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71303122
tert-butyl 4-[(6-aminoindol-1-yl)methyl]piperidine-1-carboxylate
CID 143452162

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate (CID 58285323) is tert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2cnc3c(Cl)nc(Cl)nc32)CC1.
What is the InChIKey of tert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate?
The InChIKey is NHFZFYJLFUSGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N5O2/c1-16(2,3)25-15(24)22-6-4-10(5-7-22)8-23-9-19-11-12(17)20-14(18)21-13(11)23/h9-10H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate has a molecular weight of 386.28 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58285323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).