(2S,5R)-N-methyl-5-[6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide

C19H22N6O2 — CID 143833434

IUPAC(2S,5R)-N-methyl-5-[6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
SMILESCNC(=O)[C@@H]1CC[C@H](n2cnc3c(NCc4cccc(C)c4)ncnc32)O1
InChIInChI=1S/C19H22N6O2/c1-12-4-3-5-13(8-12)9-21-17-16-18(23-10-22-17)25(11-24-16)15-7-6-14(27-15)19(26)20-2/h3-5,8,10-11,14-15H,6-7,9H2,1-2H3,(H,20,26)(H,21,22,23)/t14-,15+/m0/s1
InChIKeyVHNBQRCWOQWNKU-LSDHHAIUSA-N
MW366.43 g/mol
LogP2.17
Rot. Bonds5

About (2S,5R)-N-methyl-5-[6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide

(2S,5R)-N-methyl-5-[6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide (PubChem CID 143833434) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is (2S,5R)-N-methyl-5-[6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-N-methyl-5-[6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
PubChem CID143833434
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name(2S,5R)-N-methyl-5-[6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
SMILESCNC(=O)[C@@H]1CC[C@H](n2cnc3c(NCc4cccc(C)c4)ncnc32)O1
InChIInChI=1S/C19H22N6O2/c1-12-4-3-5-13(8-12)9-21-17-16-18(23-10-22-17)25(11-24-16)15-7-6-14(27-15)19(26)20-2/h3-5,8,10-11,14-15H,6-7,9H2,1-2H3,(H,20,26)(H,21,22,23)/t14-,15+/m0/s1
InChIKeyVHNBQRCWOQWNKU-LSDHHAIUSA-N
XLogP2.17
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-5-[6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 143525253
(3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-[(3-methylphenyl)methylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10094672
[(5R)-5-[6-(benzylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142470459
[5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 167153092
(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylcyclopentane-1-carboxamide
CID 10006462
3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid
CID 46876336
N-benzyl-9-(oxiran-2-yl)purin-6-amine
CID 174692063
(3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylthiolane-2-carboxamide
CID 142745689
(2S,3S,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide
CID 167153068
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide;prop-1-en-2-olate
CID 86640716
(2S,3S,4R,5R)-N,3,4-trihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 164562562
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
CID 164562335

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-methyl-5-[6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-N-methyl-5-[6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide (CID 143833434) is (2S,5R)-N-methyl-5-[6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-N-methyl-5-[6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-N-methyl-5-[6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide is CNC(=O)[C@@H]1CC[C@H](n2cnc3c(NCc4cccc(C)c4)ncnc32)O1.
What is the InChIKey of (2S,5R)-N-methyl-5-[6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide?
The InChIKey is VHNBQRCWOQWNKU-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-12-4-3-5-13(8-12)9-21-17-16-18(23-10-22-17)25(11-24-16)15-7-6-14(27-15)19(26)20-2/h3-5,8,10-11,14-15H,6-7,9H2,1-2H3,(H,20,26)(H,21,22,23)/t14-,15+/m0/s1.
What are the key properties of (2S,5R)-N-methyl-5-[6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide?
(2S,5R)-N-methyl-5-[6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide has a molecular weight of 366.43 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-methyl-5-[6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide is sourced from PubChem (CID 143833434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).