1-[2-(ethylamino)-7H-purin-6-yl]-1,4-diazepan-5-one

C12H17N7O — CID 114785109

IUPAC1-[2-(ethylamino)-7H-purin-6-yl]-1,4-diazepan-5-one
SMILESCCNc1nc(N2CCNC(=O)CC2)c2[nH]cnc2n1
InChIInChI=1S/C12H17N7O/c1-2-13-12-17-10-9(15-7-16-10)11(18-12)19-5-3-8(20)14-4-6-19/h7H,2-6H2,1H3,(H,14,20)(H2,13,15,16,17,18)
InChIKeyZNUJXHCXKGVXHL-UHFFFAOYSA-N
MW275.32 g/mol
LogP0.11
Rot. Bonds3

About 1-[2-(ethylamino)-7H-purin-6-yl]-1,4-diazepan-5-one

1-[2-(ethylamino)-7H-purin-6-yl]-1,4-diazepan-5-one (PubChem CID 114785109) has the molecular formula C12H17N7O and a molecular weight of 275.32 g/mol. Its IUPAC name is 1-[2-(ethylamino)-7H-purin-6-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(ethylamino)-7H-purin-6-yl]-1,4-diazepan-5-one
PubChem CID114785109
Molecular FormulaC12H17N7O
Molecular Weight275.32 g/mol
Exact Mass275.15
IUPAC Name1-[2-(ethylamino)-7H-purin-6-yl]-1,4-diazepan-5-one
SMILESCCNc1nc(N2CCNC(=O)CC2)c2[nH]cnc2n1
InChIInChI=1S/C12H17N7O/c1-2-13-12-17-10-9(15-7-16-10)11(18-12)19-5-3-8(20)14-4-6-19/h7H,2-6H2,1H3,(H,14,20)(H2,13,15,16,17,18)
InChIKeyZNUJXHCXKGVXHL-UHFFFAOYSA-N
XLogP0.11
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylamino)-7H-purin-6-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(ethylamino)-7H-purin-6-yl]-1,4-diazepan-5-one (CID 114785109) is 1-[2-(ethylamino)-7H-purin-6-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(ethylamino)-7H-purin-6-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(ethylamino)-7H-purin-6-yl]-1,4-diazepan-5-one is CCNc1nc(N2CCNC(=O)CC2)c2[nH]cnc2n1.
What is the InChIKey of 1-[2-(ethylamino)-7H-purin-6-yl]-1,4-diazepan-5-one?
The InChIKey is ZNUJXHCXKGVXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O/c1-2-13-12-17-10-9(15-7-16-10)11(18-12)19-5-3-8(20)14-4-6-19/h7H,2-6H2,1H3,(H,14,20)(H2,13,15,16,17,18).
What are the key properties of 1-[2-(ethylamino)-7H-purin-6-yl]-1,4-diazepan-5-one?
1-[2-(ethylamino)-7H-purin-6-yl]-1,4-diazepan-5-one has a molecular weight of 275.32 g/mol, XLogP of 0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylamino)-7H-purin-6-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 114785109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).