6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-ethyl-9-phenylpurine-2,6-diamine

C21H31N7 — CID 117091747

IUPAC6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-ethyl-9-phenylpurine-2,6-diamine
SMILESCCNc1nc(NCCN(C(C)C)C(C)C)c2ncn(-c3ccccc3)c2n1
InChIInChI=1S/C21H31N7/c1-6-22-21-25-19(23-12-13-27(15(2)3)16(4)5)18-20(26-21)28(14-24-18)17-10-8-7-9-11-17/h7-11,14-16H,6,12-13H2,1-5H3,(H2,22,23,25,26)
InChIKeyKLSJLVCJIZZWDI-UHFFFAOYSA-N
MW381.53 g/mol
LogP3.78
Rot. Bonds9

About 6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-ethyl-9-phenylpurine-2,6-diamine

6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-ethyl-9-phenylpurine-2,6-diamine (PubChem CID 117091747) has the molecular formula C21H31N7 and a molecular weight of 381.53 g/mol. Its IUPAC name is 6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-ethyl-9-phenylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-ethyl-9-phenylpurine-2,6-diamine
PubChem CID117091747
Molecular FormulaC21H31N7
Molecular Weight381.53 g/mol
Exact Mass381.26
IUPAC Name6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-ethyl-9-phenylpurine-2,6-diamine
SMILESCCNc1nc(NCCN(C(C)C)C(C)C)c2ncn(-c3ccccc3)c2n1
InChIInChI=1S/C21H31N7/c1-6-22-21-25-19(23-12-13-27(15(2)3)16(4)5)18-20(26-21)28(14-24-18)17-10-8-7-9-11-17/h7-11,14-16H,6,12-13H2,1-5H3,(H2,22,23,25,26)
InChIKeyKLSJLVCJIZZWDI-UHFFFAOYSA-N
XLogP3.78
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-N-benzyl-2-N-ethyl-9-phenylpurine-2,6-diamine
CID 117091533
N-[2-(6-methoxy-3-pyridinyl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 117080808
N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 117085150
2-N-ethyl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117093283
9-phenyl-6-N-propyl-2-N-pyrimidin-2-ylpurine-2,6-diamine
CID 117080414
1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]amino]propyl]pyrrolidin-2-one
CID 117080093
6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117079588
2-N-ethyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117086621
N-(1-phenylimidazol-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 106555586
6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-pyrimidin-4-ylpurine-2,6-diamine
CID 117079677
N-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 117080140
2-N-(1-benzylpiperidin-4-yl)-9-phenyl-6-N-propylpurine-2,6-diamine
CID 117079494

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-ethyl-9-phenylpurine-2,6-diamine?
The IUPAC name of 6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-ethyl-9-phenylpurine-2,6-diamine (CID 117091747) is 6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-ethyl-9-phenylpurine-2,6-diamine.
What is the SMILES notation for 6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-ethyl-9-phenylpurine-2,6-diamine?
The canonical SMILES for 6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-ethyl-9-phenylpurine-2,6-diamine is CCNc1nc(NCCN(C(C)C)C(C)C)c2ncn(-c3ccccc3)c2n1.
What is the InChIKey of 6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-ethyl-9-phenylpurine-2,6-diamine?
The InChIKey is KLSJLVCJIZZWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7/c1-6-22-21-25-19(23-12-13-27(15(2)3)16(4)5)18-20(26-21)28(14-24-18)17-10-8-7-9-11-17/h7-11,14-16H,6,12-13H2,1-5H3,(H2,22,23,25,26).
What are the key properties of 6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-ethyl-9-phenylpurine-2,6-diamine?
6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-ethyl-9-phenylpurine-2,6-diamine has a molecular weight of 381.53 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-ethyl-9-phenylpurine-2,6-diamine is sourced from PubChem (CID 117091747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).