N-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide

C22H30N8O3 — CID 110154626

IUPACN-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide
SMILESCN(C)CCOc1ccc(C(=O)N[C@@H]2CCC[C@@H](n3cnc4c(N)nc(N)nc43)[C@@H]2O)cc1
InChIInChI=1S/C22H30N8O3/c1-29(2)10-11-33-14-8-6-13(7-9-14)21(32)26-15-4-3-5-16(18(15)31)30-12-25-17-19(23)27-22(24)28-20(17)30/h6-9,12,15-16,18,31H,3-5,10-11H2,1-2H3,(H,26,32)(H4,23,24,27,28)/t15-,16-,18-/m1/s1
InChIKeyJIKVVFJJCATNBJ-JFIYKMOQSA-N
MW454.54 g/mol
LogP0.82
Rot. Bonds7

About N-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide

N-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide (PubChem CID 110154626) has the molecular formula C22H30N8O3 and a molecular weight of 454.54 g/mol. Its IUPAC name is N-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide
PubChem CID110154626
Molecular FormulaC22H30N8O3
Molecular Weight454.54 g/mol
Exact Mass454.24
IUPAC NameN-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide
SMILESCN(C)CCOc1ccc(C(=O)N[C@@H]2CCC[C@@H](n3cnc4c(N)nc(N)nc43)[C@@H]2O)cc1
InChIInChI=1S/C22H30N8O3/c1-29(2)10-11-33-14-8-6-13(7-9-14)21(32)26-15-4-3-5-16(18(15)31)30-12-25-17-19(23)27-22(24)28-20(17)30/h6-9,12,15-16,18,31H,3-5,10-11H2,1-2H3,(H,26,32)(H4,23,24,27,28)/t15-,16-,18-/m1/s1
InChIKeyJIKVVFJJCATNBJ-JFIYKMOQSA-N
XLogP0.82
TPSA157.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide with MolForge

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Related Compounds

[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 110155297
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110154629
4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide
CID 110135216
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide
CID 110163667
N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide
CID 110158013
N-[(1R,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-N-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide
CID 110146002
4-[2-(dimethylamino)ethoxy]-N-ethylbenzamide
CID 110465146
N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110145734
N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110154641
4-[2-[cyclopentyl(ethyl)amino]ethoxy]benzohydrazide
CID 63573866
N-[(1R,2R)-2-(6-aminopurin-9-yl)cyclopentyl]-3-chlorobenzamide
CID 10360939
3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 110154457

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide?
The IUPAC name of N-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide (CID 110154626) is N-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide.
What is the SMILES notation for N-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide?
The canonical SMILES for N-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide is CN(C)CCOc1ccc(C(=O)N[C@@H]2CCC[C@@H](n3cnc4c(N)nc(N)nc43)[C@@H]2O)cc1.
What is the InChIKey of N-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide?
The InChIKey is JIKVVFJJCATNBJ-JFIYKMOQSA-N. The full InChI is InChI=1S/C22H30N8O3/c1-29(2)10-11-33-14-8-6-13(7-9-14)21(32)26-15-4-3-5-16(18(15)31)30-12-25-17-19(23)27-22(24)28-20(17)30/h6-9,12,15-16,18,31H,3-5,10-11H2,1-2H3,(H,26,32)(H4,23,24,27,28)/t15-,16-,18-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide?
N-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide has a molecular weight of 454.54 g/mol, XLogP of 0.82, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide is sourced from PubChem (CID 110154626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).