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

C28H40N8O — CID 46927806

IUPAC6-N-cyclohexyl-2-N-[4-(4-cyclohexylpiperazin-1-yl)-2-methoxyphenyl]-7H-purine-2,6-diamine
SMILESCOc1cc(N2CCN(C3CCCCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C28H40N8O/c1-37-24-18-22(36-16-14-35(15-17-36)21-10-6-3-7-11-21)12-13-23(24)32-28-33-26-25(29-19-30-26)27(34-28)31-20-8-4-2-5-9-20/h12-13,18-21H,2-11,14-17H2,1H3,(H3,29,30,31,32,33,34)
InChIKeyJWBAMNWAGVDAJP-UHFFFAOYSA-N
MW504.68 g/mol
LogP5.30
Rot. Bonds7

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

6-N-cyclohexyl-2-N-[4-(4-cyclohexylpiperazin-1-yl)-2-methoxyphenyl]-7H-purine-2,6-diamine (PubChem CID 46927806) has the molecular formula C28H40N8O and a molecular weight of 504.68 g/mol. Its IUPAC name is 6-N-cyclohexyl-2-N-[4-(4-cyclohexylpiperazin-1-yl)-2-methoxyphenyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-cyclohexyl-2-N-[4-(4-cyclohexylpiperazin-1-yl)-2-methoxyphenyl]-7H-purine-2,6-diamine
PubChem CID46927806
Molecular FormulaC28H40N8O
Molecular Weight504.68 g/mol
Exact Mass504.33
IUPAC Name6-N-cyclohexyl-2-N-[4-(4-cyclohexylpiperazin-1-yl)-2-methoxyphenyl]-7H-purine-2,6-diamine
SMILESCOc1cc(N2CCN(C3CCCCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C28H40N8O/c1-37-24-18-22(36-16-14-35(15-17-36)21-10-6-3-7-11-21)12-13-23(24)32-28-33-26-25(29-19-30-26)27(34-28)31-20-8-4-2-5-9-20/h12-13,18-21H,2-11,14-17H2,1H3,(H3,29,30,31,32,33,34)
InChIKeyJWBAMNWAGVDAJP-UHFFFAOYSA-N
XLogP5.30
TPSA94.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 55.30
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-cyclohexylpiperazin-1-yl)-2-methoxyphenyl]-7H-purine-2,6-diamine?
The IUPAC name of 6-N-cyclohexyl-2-N-[4-(4-cyclohexylpiperazin-1-yl)-2-methoxyphenyl]-7H-purine-2,6-diamine (CID 46927806) is 6-N-cyclohexyl-2-N-[4-(4-cyclohexylpiperazin-1-yl)-2-methoxyphenyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-cyclohexyl-2-N-[4-(4-cyclohexylpiperazin-1-yl)-2-methoxyphenyl]-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-cyclohexyl-2-N-[4-(4-cyclohexylpiperazin-1-yl)-2-methoxyphenyl]-7H-purine-2,6-diamine is COc1cc(N2CCN(C3CCCCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.
What is the InChIKey of 6-N-cyclohexyl-2-N-[4-(4-cyclohexylpiperazin-1-yl)-2-methoxyphenyl]-7H-purine-2,6-diamine?
The InChIKey is JWBAMNWAGVDAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O/c1-37-24-18-22(36-16-14-35(15-17-36)21-10-6-3-7-11-21)12-13-23(24)32-28-33-26-25(29-19-30-26)27(34-28)31-20-8-4-2-5-9-20/h12-13,18-21H,2-11,14-17H2,1H3,(H3,29,30,31,32,33,34).
What are the key properties of 6-N-cyclohexyl-2-N-[4-(4-cyclohexylpiperazin-1-yl)-2-methoxyphenyl]-7H-purine-2,6-diamine?
6-N-cyclohexyl-2-N-[4-(4-cyclohexylpiperazin-1-yl)-2-methoxyphenyl]-7H-purine-2,6-diamine has a molecular weight of 504.68 g/mol, XLogP of 5.30, 7 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-cyclohexylpiperazin-1-yl)-2-methoxyphenyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 46927806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).