N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-7H-purin-6-amine

C18H20ClN5O2 — CID 47984102

IUPACN-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-7H-purin-6-amine
SMILESCOc1ccc(Cl)cc1C1(CNc2ncnc3nc[nH]c23)CCOCC1
InChIInChI=1S/C18H20ClN5O2/c1-25-14-3-2-12(19)8-13(14)18(4-6-26-7-5-18)9-20-16-15-17(22-10-21-15)24-11-23-16/h2-3,8,10-11H,4-7,9H2,1H3,(H2,20,21,22,23,24)
InChIKeyUXCRNKYLWOKPGX-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.18
Rot. Bonds5

About N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-7H-purin-6-amine

N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-7H-purin-6-amine (PubChem CID 47984102) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-7H-purin-6-amine
PubChem CID47984102
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC NameN-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-7H-purin-6-amine
SMILESCOc1ccc(Cl)cc1C1(CNc2ncnc3nc[nH]c23)CCOCC1
InChIInChI=1S/C18H20ClN5O2/c1-25-14-3-2-12(19)8-13(14)18(4-6-26-7-5-18)9-20-16-15-17(22-10-21-15)24-11-23-16/h2-3,8,10-11H,4-7,9H2,1H3,(H2,20,21,22,23,24)
InChIKeyUXCRNKYLWOKPGX-UHFFFAOYSA-N
XLogP3.18
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorooxan-4-yl)methyl]-7H-purin-6-amine
CID 171674081
N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-cyclopropylpyrimidin-4-amine
CID 133298913
(2R)-2-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]propanamide
CID 119303817
N-[(1-methylcyclohexyl)methyl]-7H-purin-6-amine
CID 103753762
N-[(3,4-dimethoxyphenyl)methyl]-7H-purin-6-amine
CID 11529329
1-[2-(5-chloro-2-methoxyphenyl)-7-oxaspiro[3.5]nonan-2-yl]-N-methylmethanamine
CID 65006264
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606322
2-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120789809
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 51125575
(3R)-3-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]oxolan-2-one
CID 95624551
N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 47959613
3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
CID 123171522

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-7H-purin-6-amine?
The IUPAC name of N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-7H-purin-6-amine (CID 47984102) is N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-7H-purin-6-amine.
What is the SMILES notation for N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-7H-purin-6-amine?
The canonical SMILES for N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-7H-purin-6-amine is COc1ccc(Cl)cc1C1(CNc2ncnc3nc[nH]c23)CCOCC1.
What is the InChIKey of N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-7H-purin-6-amine?
The InChIKey is UXCRNKYLWOKPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c1-25-14-3-2-12(19)8-13(14)18(4-6-26-7-5-18)9-20-16-15-17(22-10-21-15)24-11-23-16/h2-3,8,10-11H,4-7,9H2,1H3,(H2,20,21,22,23,24).
What are the key properties of N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-7H-purin-6-amine?
N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-7H-purin-6-amine has a molecular weight of 373.84 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-7H-purin-6-amine is sourced from PubChem (CID 47984102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).