N-(3-butoxypropyl)-2-chloro-7H-purin-6-amine

C12H18ClN5O — CID 113481188

IUPACN-(3-butoxypropyl)-2-chloro-7H-purin-6-amine
SMILESCCCCOCCCNc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C12H18ClN5O/c1-2-3-6-19-7-4-5-14-10-9-11(16-8-15-9)18-12(13)17-10/h8H,2-7H2,1H3,(H2,14,15,16,17,18)
InChIKeyDAPNSXFNZUMNEV-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.62
Rot. Bonds8

About N-(3-butoxypropyl)-2-chloro-7H-purin-6-amine

N-(3-butoxypropyl)-2-chloro-7H-purin-6-amine (PubChem CID 113481188) has the molecular formula C12H18ClN5O and a molecular weight of 283.76 g/mol. Its IUPAC name is N-(3-butoxypropyl)-2-chloro-7H-purin-6-amine.

Molecular Properties

Compound NameN-(3-butoxypropyl)-2-chloro-7H-purin-6-amine
PubChem CID113481188
Molecular FormulaC12H18ClN5O
Molecular Weight283.76 g/mol
Exact Mass283.12
IUPAC NameN-(3-butoxypropyl)-2-chloro-7H-purin-6-amine
SMILESCCCCOCCCNc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C12H18ClN5O/c1-2-3-6-19-7-4-5-14-10-9-11(16-8-15-9)18-12(13)17-10/h8H,2-7H2,1H3,(H2,14,15,16,17,18)
InChIKeyDAPNSXFNZUMNEV-UHFFFAOYSA-N
XLogP2.62
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-N-(3-butoxypropyl)-2-N-ethyl-7H-purine-2,6-diamine
CID 114786369
2-chloro-N-propyl-7H-purin-6-amine
CID 22149709
2-chloro-N-(2-ethoxyethyl)-7H-purin-6-amine
CID 104697509
N-(2-chloro-7H-purin-6-yl)-N',N'-dimethylpropane-1,3-diamine
CID 104697478
2-chloro-N-(5-methylhexyl)-7H-purin-6-amine
CID 113442702
5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol
CID 114152174
4-[(2-chloro-7H-purin-6-yl)amino]-1-methoxybutan-2-ol
CID 106248433
3-[(2-chloro-7H-purin-6-yl)amino]-N-propylpropanamide
CID 113442663
3-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide
CID 104697631
2-N-ethyl-6-N-(3-methoxypropyl)-7H-purine-2,6-diamine
CID 114783752
2-N-ethyl-6-N-octyl-7H-purine-2,6-diamine
CID 114785797
6-N-(3-methoxypropyl)-7H-purine-2,6-diamine
CID 115669328

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-2-chloro-7H-purin-6-amine?
The IUPAC name of N-(3-butoxypropyl)-2-chloro-7H-purin-6-amine (CID 113481188) is N-(3-butoxypropyl)-2-chloro-7H-purin-6-amine.
What is the SMILES notation for N-(3-butoxypropyl)-2-chloro-7H-purin-6-amine?
The canonical SMILES for N-(3-butoxypropyl)-2-chloro-7H-purin-6-amine is CCCCOCCCNc1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of N-(3-butoxypropyl)-2-chloro-7H-purin-6-amine?
The InChIKey is DAPNSXFNZUMNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5O/c1-2-3-6-19-7-4-5-14-10-9-11(16-8-15-9)18-12(13)17-10/h8H,2-7H2,1H3,(H2,14,15,16,17,18).
What are the key properties of N-(3-butoxypropyl)-2-chloro-7H-purin-6-amine?
N-(3-butoxypropyl)-2-chloro-7H-purin-6-amine has a molecular weight of 283.76 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-2-chloro-7H-purin-6-amine is sourced from PubChem (CID 113481188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).