N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide

C20H24N6O4 — CID 110158013

IUPACN-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide
SMILESCNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2ccc(OC)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H24N6O4/c1-21-18-15-19(23-9-22-18)26(10-24-15)14-8-7-13(16(27)17(14)28)25-20(29)11-3-5-12(30-2)6-4-11/h3-6,9-10,13-14,16-17,27-28H,7-8H2,1-2H3,(H,25,29)(H,21,22,23)/t13-,14-,16-,17-/m1/s1
InChIKeyKUOSWZXCHAONJS-MUIFIZLQSA-N
MW412.45 g/mol
LogP0.73
Rot. Bonds5

About N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide

N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide (PubChem CID 110158013) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide
PubChem CID110158013
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC NameN-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide
SMILESCNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2ccc(OC)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H24N6O4/c1-21-18-15-19(23-9-22-18)26(10-24-15)14-8-7-13(16(27)17(14)28)25-20(29)11-3-5-12(30-2)6-4-11/h3-6,9-10,13-14,16-17,27-28H,7-8H2,1-2H3,(H,25,29)(H,21,22,23)/t13-,14-,16-,17-/m1/s1
InChIKeyKUOSWZXCHAONJS-MUIFIZLQSA-N
XLogP0.73
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide
CID 110135216
N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-2-methoxybenzamide
CID 110158038
5-[[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 110154379
N-[(1R,2S,3S,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]pyridine-2-carboxamide
CID 110157612
N-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide
CID 110154626
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide
CID 110163667
tert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 110145508
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 155898713
N-[3-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 142746881
N-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;hydrochloride
CID 66630542
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide
CID 14254918

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide?
The IUPAC name of N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide (CID 110158013) is N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide?
The canonical SMILES for N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide is CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2ccc(OC)cc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide?
The InChIKey is KUOSWZXCHAONJS-MUIFIZLQSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-21-18-15-19(23-9-22-18)26(10-24-15)14-8-7-13(16(27)17(14)28)25-20(29)11-3-5-12(30-2)6-4-11/h3-6,9-10,13-14,16-17,27-28H,7-8H2,1-2H3,(H,25,29)(H,21,22,23)/t13-,14-,16-,17-/m1/s1.
What are the key properties of N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide?
N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide has a molecular weight of 412.45 g/mol, XLogP of 0.73, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide is sourced from PubChem (CID 110158013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).