9-[(3Z,5E)-5-(chloromethyl)-2-methylidenehepta-3,5-dienyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine

C18H24ClN5O3 — CID 143428445

IUPAC9-[(3Z,5E)-5-(chloromethyl)-2-methylidenehepta-3,5-dienyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine
SMILESC=C(/C=C\C(=C/C)CCl)Cn1c(OC)nc2c(N)nc(OCCOC)nc21
InChIInChI=1S/C18H24ClN5O3/c1-5-13(10-19)7-6-12(2)11-24-16-14(21-18(24)26-4)15(20)22-17(23-16)27-9-8-25-3/h5-7H,2,8-11H2,1,3-4H3,(H2,20,22,23)/b7-6-,13-5+
InChIKeyKFFCGJFFFGOCNE-ZQNRWWJISA-N
MW393.88 g/mol
LogP2.74
Rot. Bonds10

About 9-[(3Z,5E)-5-(chloromethyl)-2-methylidenehepta-3,5-dienyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine

9-[(3Z,5E)-5-(chloromethyl)-2-methylidenehepta-3,5-dienyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine (PubChem CID 143428445) has the molecular formula C18H24ClN5O3 and a molecular weight of 393.88 g/mol. Its IUPAC name is 9-[(3Z,5E)-5-(chloromethyl)-2-methylidenehepta-3,5-dienyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine.

Molecular Properties

Compound Name9-[(3Z,5E)-5-(chloromethyl)-2-methylidenehepta-3,5-dienyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine
PubChem CID143428445
Molecular FormulaC18H24ClN5O3
Molecular Weight393.88 g/mol
Exact Mass393.16
IUPAC Name9-[(3Z,5E)-5-(chloromethyl)-2-methylidenehepta-3,5-dienyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine
SMILESC=C(/C=C\C(=C/C)CCl)Cn1c(OC)nc2c(N)nc(OCCOC)nc21
InChIInChI=1S/C18H24ClN5O3/c1-5-13(10-19)7-6-12(2)11-24-16-14(21-18(24)26-4)15(20)22-17(23-16)27-9-8-25-3/h5-7H,2,8-11H2,1,3-4H3,(H2,20,22,23)/b7-6-,13-5+
InChIKeyKFFCGJFFFGOCNE-ZQNRWWJISA-N
XLogP2.74
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-methoxy-2-(2-methoxyethoxy)-9-methylpurin-6-amine
CID 143018174
[6-amino-9-ethyl-2-(2-methoxyethoxy)purin-8-yl] 5-chloropentyl carbonate
CID 143018213
9-benzyl-8-methoxy-2-pentoxypurin-6-amine
CID 11024299
9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine
CID 23158511
9-[[2-chloro-5-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine
CID 58234541
9-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine
CID 58234596
9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine
CID 71154032
2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine
CID 58291024
2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine
CID 58291076
2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-8-methoxypurin-6-amine
CID 58291008
1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid
CID 87621103
3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid
CID 66781348

Frequently Asked Questions

What is the IUPAC name of 9-[(3Z,5E)-5-(chloromethyl)-2-methylidenehepta-3,5-dienyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine?
The IUPAC name of 9-[(3Z,5E)-5-(chloromethyl)-2-methylidenehepta-3,5-dienyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine (CID 143428445) is 9-[(3Z,5E)-5-(chloromethyl)-2-methylidenehepta-3,5-dienyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine.
What is the SMILES notation for 9-[(3Z,5E)-5-(chloromethyl)-2-methylidenehepta-3,5-dienyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine?
The canonical SMILES for 9-[(3Z,5E)-5-(chloromethyl)-2-methylidenehepta-3,5-dienyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine is C=C(/C=C\C(=C/C)CCl)Cn1c(OC)nc2c(N)nc(OCCOC)nc21.
What is the InChIKey of 9-[(3Z,5E)-5-(chloromethyl)-2-methylidenehepta-3,5-dienyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine?
The InChIKey is KFFCGJFFFGOCNE-ZQNRWWJISA-N. The full InChI is InChI=1S/C18H24ClN5O3/c1-5-13(10-19)7-6-12(2)11-24-16-14(21-18(24)26-4)15(20)22-17(23-16)27-9-8-25-3/h5-7H,2,8-11H2,1,3-4H3,(H2,20,22,23)/b7-6-,13-5+.
What are the key properties of 9-[(3Z,5E)-5-(chloromethyl)-2-methylidenehepta-3,5-dienyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine?
9-[(3Z,5E)-5-(chloromethyl)-2-methylidenehepta-3,5-dienyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine has a molecular weight of 393.88 g/mol, XLogP of 2.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3Z,5E)-5-(chloromethyl)-2-methylidenehepta-3,5-dienyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine is sourced from PubChem (CID 143428445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).