benzyl (3R,4R)-3-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-hydroxy-4-methylpiperidine-1-carboxylate

C26H27ClN6O3 — CID 129458166

IUPACbenzyl (3R,4R)-3-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-hydroxy-4-methylpiperidine-1-carboxylate
SMILESC[C@@]1(O)CCN(C(=O)OCc2ccccc2)C[C@H]1n1cnc2c(NCc3ccccc3Cl)ncnc21
InChIInChI=1S/C26H27ClN6O3/c1-26(35)11-12-32(25(34)36-15-18-7-3-2-4-8-18)14-21(26)33-17-31-22-23(29-16-30-24(22)33)28-13-19-9-5-6-10-20(19)27/h2-10,16-17,21,35H,11-15H2,1H3,(H,28,29,30)/t21-,26-/m1/s1
InChIKeySDYOWFKYWFKJHU-QFQXNSOFSA-N
MW506.99 g/mol
LogP4.43
Rot. Bonds6

About benzyl (3R,4R)-3-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-hydroxy-4-methylpiperidine-1-carboxylate

benzyl (3R,4R)-3-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-hydroxy-4-methylpiperidine-1-carboxylate (PubChem CID 129458166) has the molecular formula C26H27ClN6O3 and a molecular weight of 506.99 g/mol. Its IUPAC name is benzyl (3R,4R)-3-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-hydroxy-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-3-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-hydroxy-4-methylpiperidine-1-carboxylate
PubChem CID129458166
Molecular FormulaC26H27ClN6O3
Molecular Weight506.99 g/mol
Exact Mass506.18
IUPAC Namebenzyl (3R,4R)-3-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-hydroxy-4-methylpiperidine-1-carboxylate
SMILESC[C@@]1(O)CCN(C(=O)OCc2ccccc2)C[C@H]1n1cnc2c(NCc3ccccc3Cl)ncnc21
InChIInChI=1S/C26H27ClN6O3/c1-26(35)11-12-32(25(34)36-15-18-7-3-2-4-8-18)14-21(26)33-17-31-22-23(29-16-30-24(22)33)28-13-19-9-5-6-10-20(19)27/h2-10,16-17,21,35H,11-15H2,1H3,(H,28,29,30)/t21-,26-/m1/s1
InChIKeySDYOWFKYWFKJHU-QFQXNSOFSA-N
XLogP4.43
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl (3R,4R)-3-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-hydroxy-4-methylpiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[6-(benzylamino)purin-9-yl]-1-methylcyclobutan-1-ol
CID 155962940
(2R,3S,4R,5S)-5-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)-3,4-dimethyloxolan-3-ol
CID 68982747
N'-[5-amino-6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]-2-phenylacetohydrazide
CID 19152277
benzyl (3R,4R)-3-fluoro-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 90183749
3-amino-5-[6-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 22661821
benzyl (3S,4R)-4-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate
CID 155622775
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
benzyl N-[9-[(3aR,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 22298179
(1S,2R,3R,5S)-3-amino-5-[6-(benzylamino)purin-9-yl]cyclopentane-1,2-diol
CID 110154351
benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746111
3-amino-5-[6-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 22661799
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-3-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-hydroxy-4-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-3-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-hydroxy-4-methylpiperidine-1-carboxylate (CID 129458166) is benzyl (3R,4R)-3-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-hydroxy-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-3-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-hydroxy-4-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-3-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-hydroxy-4-methylpiperidine-1-carboxylate is C[C@@]1(O)CCN(C(=O)OCc2ccccc2)C[C@H]1n1cnc2c(NCc3ccccc3Cl)ncnc21.
What is the InChIKey of benzyl (3R,4R)-3-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-hydroxy-4-methylpiperidine-1-carboxylate?
The InChIKey is SDYOWFKYWFKJHU-QFQXNSOFSA-N. The full InChI is InChI=1S/C26H27ClN6O3/c1-26(35)11-12-32(25(34)36-15-18-7-3-2-4-8-18)14-21(26)33-17-31-22-23(29-16-30-24(22)33)28-13-19-9-5-6-10-20(19)27/h2-10,16-17,21,35H,11-15H2,1H3,(H,28,29,30)/t21-,26-/m1/s1.
What are the key properties of benzyl (3R,4R)-3-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-hydroxy-4-methylpiperidine-1-carboxylate?
benzyl (3R,4R)-3-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-hydroxy-4-methylpiperidine-1-carboxylate has a molecular weight of 506.99 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-3-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-4-hydroxy-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 129458166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).