[5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-morpholin-4-ylmethanone

C22H25ClN6O5 — CID 56664292

IUPAC[5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-morpholin-4-ylmethanone
SMILESCc1ccccc1CNc1nc(Cl)nc2c1ncn2C1OC(C(=O)N2CCOCC2)C(O)C1O
InChIInChI=1S/C22H25ClN6O5/c1-12-4-2-3-5-13(12)10-24-18-14-19(27-22(23)26-18)29(11-25-14)21-16(31)15(30)17(34-21)20(32)28-6-8-33-9-7-28/h2-5,11,15-17,21,30-31H,6-10H2,1H3,(H,24,26,27)
InChIKeyNPCGXQUUHOLKOJ-UHFFFAOYSA-N
MW488.93 g/mol
LogP0.88
Rot. Bonds5

About [5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-morpholin-4-ylmethanone

[5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-morpholin-4-ylmethanone (PubChem CID 56664292) has the molecular formula C22H25ClN6O5 and a molecular weight of 488.93 g/mol. Its IUPAC name is [5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-morpholin-4-ylmethanone
PubChem CID56664292
Molecular FormulaC22H25ClN6O5
Molecular Weight488.93 g/mol
Exact Mass488.16
IUPAC Name[5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-morpholin-4-ylmethanone
SMILESCc1ccccc1CNc1nc(Cl)nc2c1ncn2C1OC(C(=O)N2CCOCC2)C(O)C1O
InChIInChI=1S/C22H25ClN6O5/c1-12-4-2-3-5-13(12)10-24-18-14-19(27-22(23)26-18)29(11-25-14)21-16(31)15(30)17(34-21)20(32)28-6-8-33-9-7-28/h2-5,11,15-17,21,30-31H,6-10H2,1H3,(H,24,26,27)
InChIKeyNPCGXQUUHOLKOJ-UHFFFAOYSA-N
XLogP0.88
TPSA134.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 56674033
[(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 44593166
(2S,3S,4R,5R)-5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxythiolane-2-carboxamide
CID 11663152
5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 56664357
3-amino-5-[2-chloro-6-[(2,5-dichlorophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 85337284
4-[[[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
CID 169149842
(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-N-(3,3-diphenylpropyl)-3,4-dihydroxyoxolane-2-carboxamide
CID 44593190
[(4R)-4-acetyloxy-5-[6-(benzylamino)-2-chloropurin-9-yl]oxolan-2-yl]methyl acetate
CID 167153298
(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-[(3-chlorophenyl)methyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 44593259
5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide
CID 56674720
N-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 87333330
(3R,4S)-2-[2-chloro-6-[[(1S)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 88893459

Frequently Asked Questions

What is the IUPAC name of [5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-morpholin-4-ylmethanone (CID 56664292) is [5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-morpholin-4-ylmethanone is Cc1ccccc1CNc1nc(Cl)nc2c1ncn2C1OC(C(=O)N2CCOCC2)C(O)C1O.
What is the InChIKey of [5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-morpholin-4-ylmethanone?
The InChIKey is NPCGXQUUHOLKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O5/c1-12-4-2-3-5-13(12)10-24-18-14-19(27-22(23)26-18)29(11-25-14)21-16(31)15(30)17(34-21)20(32)28-6-8-33-9-7-28/h2-5,11,15-17,21,30-31H,6-10H2,1H3,(H,24,26,27).
What are the key properties of [5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-morpholin-4-ylmethanone?
[5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-morpholin-4-ylmethanone has a molecular weight of 488.93 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 56664292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).