4-(3-aminopropoxy)-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbenzamide

C23H31N7O4 — CID 110153803

IUPAC4-(3-aminopropoxy)-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(OCCCN)cc1)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1
InChIInChI=1S/C23H31N7O4/c1-29(22(32)15-3-5-17(6-4-15)34-10-2-9-24)16-7-8-23(33,18(31)11-16)12-30-14-28-19-20(25)26-13-27-21(19)30/h3-6,13-14,16,18,31,33H,2,7-12,24H2,1H3,(H2,25,26,27)/t16-,18+,23+/m0/s1
InChIKeyYZENMBYXUMUFQC-PRCFCKQXSA-N
MW469.55 g/mol
LogP0.55
Rot. Bonds8

About 4-(3-aminopropoxy)-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbenzamide

4-(3-aminopropoxy)-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbenzamide (PubChem CID 110153803) has the molecular formula C23H31N7O4 and a molecular weight of 469.55 g/mol. Its IUPAC name is 4-(3-aminopropoxy)-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(3-aminopropoxy)-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbenzamide
PubChem CID110153803
Molecular FormulaC23H31N7O4
Molecular Weight469.55 g/mol
Exact Mass469.24
IUPAC Name4-(3-aminopropoxy)-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(OCCCN)cc1)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1
InChIInChI=1S/C23H31N7O4/c1-29(22(32)15-3-5-17(6-4-15)34-10-2-9-24)16-7-8-23(33,18(31)11-16)12-30-14-28-19-20(25)26-13-27-21(19)30/h3-6,13-14,16,18,31,33H,2,7-12,24H2,1H3,(H2,25,26,27)/t16-,18+,23+/m0/s1
InChIKeyYZENMBYXUMUFQC-PRCFCKQXSA-N
XLogP0.55
TPSA165.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-acetamido-2-amino-N-[(1R,3S,4S)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylhexanamide
CID 110158372
2-[2-[[(1S,3R,4R)-4-[(2,6-diaminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-methylamino]-2-oxoethoxy]acetic acid
CID 110154229
N-[(1R,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-N-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide
CID 110146002
9-[3-[4-[1-[4-[3-(6-aminopurin-9-yl)propoxy]phenyl]-2,2-diphenylethenyl]phenoxy]propyl]purin-6-amine
CID 102026182
[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 110155297
[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid
CID 46185962
4-amino-N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methylbutanamide
CID 110144786
[(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
CID 3011506
N-cyclohexyl-N-methyl-4-pentoxybenzamide
CID 112760417
9-[2-(4-ethoxyphenoxy)ethyl]purin-6-amine;hydrochloride
CID 126459868
CID 102302475
CID 102302475
4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide
CID 110135216

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropoxy)-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbenzamide?
The IUPAC name of 4-(3-aminopropoxy)-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbenzamide (CID 110153803) is 4-(3-aminopropoxy)-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbenzamide.
What is the SMILES notation for 4-(3-aminopropoxy)-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbenzamide?
The canonical SMILES for 4-(3-aminopropoxy)-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbenzamide is CN(C(=O)c1ccc(OCCCN)cc1)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1.
What is the InChIKey of 4-(3-aminopropoxy)-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbenzamide?
The InChIKey is YZENMBYXUMUFQC-PRCFCKQXSA-N. The full InChI is InChI=1S/C23H31N7O4/c1-29(22(32)15-3-5-17(6-4-15)34-10-2-9-24)16-7-8-23(33,18(31)11-16)12-30-14-28-19-20(25)26-13-27-21(19)30/h3-6,13-14,16,18,31,33H,2,7-12,24H2,1H3,(H2,25,26,27)/t16-,18+,23+/m0/s1.
What are the key properties of 4-(3-aminopropoxy)-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbenzamide?
4-(3-aminopropoxy)-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbenzamide has a molecular weight of 469.55 g/mol, XLogP of 0.55, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropoxy)-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbenzamide is sourced from PubChem (CID 110153803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).