9-cyclohexyl-2-N-[3-(dimethylamino)phenyl]-6-N-[2-[di(propan-2-yl)amino]ethyl]purine-2,6-diamine

C27H42N8 — CID 117079829

IUPAC9-cyclohexyl-2-N-[3-(dimethylamino)phenyl]-6-N-[2-[di(propan-2-yl)amino]ethyl]purine-2,6-diamine
SMILESCC(C)N(CCNc1nc(Nc2cccc(N(C)C)c2)nc2c1ncn2C1CCCCC1)C(C)C
InChIInChI=1S/C27H42N8/c1-19(2)34(20(3)4)16-15-28-25-24-26(35(18-29-24)22-12-8-7-9-13-22)32-27(31-25)30-21-11-10-14-23(17-21)33(5)6/h10-11,14,17-20,22H,7-9,12-13,15-16H2,1-6H3,(H2,28,30,31,32)
InChIKeyIXJRXWDKPZBIKF-UHFFFAOYSA-N
MW478.69 g/mol
LogP5.67
Rot. Bonds10

About 9-cyclohexyl-2-N-[3-(dimethylamino)phenyl]-6-N-[2-[di(propan-2-yl)amino]ethyl]purine-2,6-diamine

9-cyclohexyl-2-N-[3-(dimethylamino)phenyl]-6-N-[2-[di(propan-2-yl)amino]ethyl]purine-2,6-diamine (PubChem CID 117079829) has the molecular formula C27H42N8 and a molecular weight of 478.69 g/mol. Its IUPAC name is 9-cyclohexyl-2-N-[3-(dimethylamino)phenyl]-6-N-[2-[di(propan-2-yl)amino]ethyl]purine-2,6-diamine.

Molecular Properties

Compound Name9-cyclohexyl-2-N-[3-(dimethylamino)phenyl]-6-N-[2-[di(propan-2-yl)amino]ethyl]purine-2,6-diamine
PubChem CID117079829
Molecular FormulaC27H42N8
Molecular Weight478.69 g/mol
Exact Mass478.35
IUPAC Name9-cyclohexyl-2-N-[3-(dimethylamino)phenyl]-6-N-[2-[di(propan-2-yl)amino]ethyl]purine-2,6-diamine
SMILESCC(C)N(CCNc1nc(Nc2cccc(N(C)C)c2)nc2c1ncn2C1CCCCC1)C(C)C
InChIInChI=1S/C27H42N8/c1-19(2)34(20(3)4)16-15-28-25-24-26(35(18-29-24)22-12-8-7-9-13-22)32-27(31-25)30-21-11-10-14-23(17-21)33(5)6/h10-11,14,17-20,22H,7-9,12-13,15-16H2,1-6H3,(H2,28,30,31,32)
InChIKeyIXJRXWDKPZBIKF-UHFFFAOYSA-N
XLogP5.67
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.69
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-2-N-[3-(dimethylamino)phenyl]-6-N-[2-[di(propan-2-yl)amino]ethyl]purine-2,6-diamine?
The IUPAC name of 9-cyclohexyl-2-N-[3-(dimethylamino)phenyl]-6-N-[2-[di(propan-2-yl)amino]ethyl]purine-2,6-diamine (CID 117079829) is 9-cyclohexyl-2-N-[3-(dimethylamino)phenyl]-6-N-[2-[di(propan-2-yl)amino]ethyl]purine-2,6-diamine.
What is the SMILES notation for 9-cyclohexyl-2-N-[3-(dimethylamino)phenyl]-6-N-[2-[di(propan-2-yl)amino]ethyl]purine-2,6-diamine?
The canonical SMILES for 9-cyclohexyl-2-N-[3-(dimethylamino)phenyl]-6-N-[2-[di(propan-2-yl)amino]ethyl]purine-2,6-diamine is CC(C)N(CCNc1nc(Nc2cccc(N(C)C)c2)nc2c1ncn2C1CCCCC1)C(C)C.
What is the InChIKey of 9-cyclohexyl-2-N-[3-(dimethylamino)phenyl]-6-N-[2-[di(propan-2-yl)amino]ethyl]purine-2,6-diamine?
The InChIKey is IXJRXWDKPZBIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N8/c1-19(2)34(20(3)4)16-15-28-25-24-26(35(18-29-24)22-12-8-7-9-13-22)32-27(31-25)30-21-11-10-14-23(17-21)33(5)6/h10-11,14,17-20,22H,7-9,12-13,15-16H2,1-6H3,(H2,28,30,31,32).
What are the key properties of 9-cyclohexyl-2-N-[3-(dimethylamino)phenyl]-6-N-[2-[di(propan-2-yl)amino]ethyl]purine-2,6-diamine?
9-cyclohexyl-2-N-[3-(dimethylamino)phenyl]-6-N-[2-[di(propan-2-yl)amino]ethyl]purine-2,6-diamine has a molecular weight of 478.69 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-2-N-[3-(dimethylamino)phenyl]-6-N-[2-[di(propan-2-yl)amino]ethyl]purine-2,6-diamine is sourced from PubChem (CID 117079829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).