tert-butyl 3-(6-chloro-2-methylpurin-9-yl)piperidine-1-carboxylate

C16H22ClN5O2 — CID 144937286

IUPACtert-butyl 3-(6-chloro-2-methylpurin-9-yl)piperidine-1-carboxylate
SMILESCc1nc(Cl)c2ncn(C3CCCN(C(=O)OC(C)(C)C)C3)c2n1
InChIInChI=1S/C16H22ClN5O2/c1-10-19-13(17)12-14(20-10)22(9-18-12)11-6-5-7-21(8-11)15(23)24-16(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeyPEVUYIJRVLLTFN-UHFFFAOYSA-N
MW351.84 g/mol
LogP3.36
Rot. Bonds1

About tert-butyl 3-(6-chloro-2-methylpurin-9-yl)piperidine-1-carboxylate

tert-butyl 3-(6-chloro-2-methylpurin-9-yl)piperidine-1-carboxylate (PubChem CID 144937286) has the molecular formula C16H22ClN5O2 and a molecular weight of 351.84 g/mol. Its IUPAC name is tert-butyl 3-(6-chloro-2-methylpurin-9-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-chloro-2-methylpurin-9-yl)piperidine-1-carboxylate
PubChem CID144937286
Molecular FormulaC16H22ClN5O2
Molecular Weight351.84 g/mol
Exact Mass351.15
IUPAC Nametert-butyl 3-(6-chloro-2-methylpurin-9-yl)piperidine-1-carboxylate
SMILESCc1nc(Cl)c2ncn(C3CCCN(C(=O)OC(C)(C)C)C3)c2n1
InChIInChI=1S/C16H22ClN5O2/c1-10-19-13(17)12-14(20-10)22(9-18-12)11-6-5-7-21(8-11)15(23)24-16(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeyPEVUYIJRVLLTFN-UHFFFAOYSA-N
XLogP3.36
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid
CID 146504184
tert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 90311851
tert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate
CID 118420794
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate
CID 118420742
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxylate
CID 171137586
tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate
CID 71630538
tert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376177
4-amino-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 175161648
tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97176108
tert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 58285323
tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97176770

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-chloro-2-methylpurin-9-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(6-chloro-2-methylpurin-9-yl)piperidine-1-carboxylate (CID 144937286) is tert-butyl 3-(6-chloro-2-methylpurin-9-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-chloro-2-methylpurin-9-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(6-chloro-2-methylpurin-9-yl)piperidine-1-carboxylate is Cc1nc(Cl)c2ncn(C3CCCN(C(=O)OC(C)(C)C)C3)c2n1.
What is the InChIKey of tert-butyl 3-(6-chloro-2-methylpurin-9-yl)piperidine-1-carboxylate?
The InChIKey is PEVUYIJRVLLTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O2/c1-10-19-13(17)12-14(20-10)22(9-18-12)11-6-5-7-21(8-11)15(23)24-16(2,3)4/h9,11H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-(6-chloro-2-methylpurin-9-yl)piperidine-1-carboxylate?
tert-butyl 3-(6-chloro-2-methylpurin-9-yl)piperidine-1-carboxylate has a molecular weight of 351.84 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-chloro-2-methylpurin-9-yl)piperidine-1-carboxylate is sourced from PubChem (CID 144937286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).