6-N-cyclohexyl-2-N-[4-[4-(diethylaminomethyl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine

C28H42N8O — CID 70686252

IUPAC6-N-cyclohexyl-2-N-[4-[4-(diethylaminomethyl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine
SMILESCCN(CC)CC1CCN(c2ccc(Nc3nc(NC4CCCCC4)c4[nH]cnc4n3)c(OC)c2)CC1
InChIInChI=1S/C28H42N8O/c1-4-35(5-2)18-20-13-15-36(16-14-20)22-11-12-23(24(17-22)37-3)32-28-33-26-25(29-19-30-26)27(34-28)31-21-9-7-6-8-10-21/h11-12,17,19-21H,4-10,13-16,18H2,1-3H3,(H3,29,30,31,32,33,34)
InChIKeyNBRIVFGOERIQOU-UHFFFAOYSA-N
MW506.70 g/mol
LogP5.41
Rot. Bonds10

About 6-N-cyclohexyl-2-N-[4-[4-(diethylaminomethyl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine

6-N-cyclohexyl-2-N-[4-[4-(diethylaminomethyl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine (PubChem CID 70686252) has the molecular formula C28H42N8O and a molecular weight of 506.70 g/mol. Its IUPAC name is 6-N-cyclohexyl-2-N-[4-[4-(diethylaminomethyl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-cyclohexyl-2-N-[4-[4-(diethylaminomethyl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine
PubChem CID70686252
Molecular FormulaC28H42N8O
Molecular Weight506.70 g/mol
Exact Mass506.35
IUPAC Name6-N-cyclohexyl-2-N-[4-[4-(diethylaminomethyl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine
SMILESCCN(CC)CC1CCN(c2ccc(Nc3nc(NC4CCCCC4)c4[nH]cnc4n3)c(OC)c2)CC1
InChIInChI=1S/C28H42N8O/c1-4-35(5-2)18-20-13-15-36(16-14-20)22-11-12-23(24(17-22)37-3)32-28-33-26-25(29-19-30-26)27(34-28)31-21-9-7-6-8-10-21/h11-12,17,19-21H,4-10,13-16,18H2,1-3H3,(H3,29,30,31,32,33,34)
InChIKeyNBRIVFGOERIQOU-UHFFFAOYSA-N
XLogP5.41
TPSA94.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.70
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-N-cyclohexyl-2-N-[4-[4-(diethylaminomethyl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine?
The IUPAC name of 6-N-cyclohexyl-2-N-[4-[4-(diethylaminomethyl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine (CID 70686252) is 6-N-cyclohexyl-2-N-[4-[4-(diethylaminomethyl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-cyclohexyl-2-N-[4-[4-(diethylaminomethyl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-cyclohexyl-2-N-[4-[4-(diethylaminomethyl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine is CCN(CC)CC1CCN(c2ccc(Nc3nc(NC4CCCCC4)c4[nH]cnc4n3)c(OC)c2)CC1.
What is the InChIKey of 6-N-cyclohexyl-2-N-[4-[4-(diethylaminomethyl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine?
The InChIKey is NBRIVFGOERIQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N8O/c1-4-35(5-2)18-20-13-15-36(16-14-20)22-11-12-23(24(17-22)37-3)32-28-33-26-25(29-19-30-26)27(34-28)31-21-9-7-6-8-10-21/h11-12,17,19-21H,4-10,13-16,18H2,1-3H3,(H3,29,30,31,32,33,34).
What are the key properties of 6-N-cyclohexyl-2-N-[4-[4-(diethylaminomethyl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine?
6-N-cyclohexyl-2-N-[4-[4-(diethylaminomethyl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine has a molecular weight of 506.70 g/mol, XLogP of 5.41, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclohexyl-2-N-[4-[4-(diethylaminomethyl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 70686252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).