N-(1,4-oxazepan-6-ylmethyl)-7H-purin-6-amine

C11H16N6O — CID 56896614

IUPACN-(1,4-oxazepan-6-ylmethyl)-7H-purin-6-amine
SMILESc1nc(NCC2CNCCOC2)c2[nH]cnc2n1
InChIInChI=1S/C11H16N6O/c1-2-18-5-8(3-12-1)4-13-10-9-11(15-6-14-9)17-7-16-10/h6-8,12H,1-5H2,(H2,13,14,15,16,17)
InChIKeyGNUVIQRQPUXWDR-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.00
Rot. Bonds3

About N-(1,4-oxazepan-6-ylmethyl)-7H-purin-6-amine

N-(1,4-oxazepan-6-ylmethyl)-7H-purin-6-amine (PubChem CID 56896614) has the molecular formula C11H16N6O and a molecular weight of 248.29 g/mol. Its IUPAC name is N-(1,4-oxazepan-6-ylmethyl)-7H-purin-6-amine.

Molecular Properties

Compound NameN-(1,4-oxazepan-6-ylmethyl)-7H-purin-6-amine
PubChem CID56896614
Molecular FormulaC11H16N6O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC NameN-(1,4-oxazepan-6-ylmethyl)-7H-purin-6-amine
SMILESc1nc(NCC2CNCCOC2)c2[nH]cnc2n1
InChIInChI=1S/C11H16N6O/c1-2-18-5-8(3-12-1)4-13-10-9-11(15-6-14-9)17-7-16-10/h6-8,12H,1-5H2,(H2,13,14,15,16,17)
InChIKeyGNUVIQRQPUXWDR-UHFFFAOYSA-N
XLogP0.00
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-oxazepan-6-ylmethyl)-7H-purin-6-amine?
The IUPAC name of N-(1,4-oxazepan-6-ylmethyl)-7H-purin-6-amine (CID 56896614) is N-(1,4-oxazepan-6-ylmethyl)-7H-purin-6-amine.
What is the SMILES notation for N-(1,4-oxazepan-6-ylmethyl)-7H-purin-6-amine?
The canonical SMILES for N-(1,4-oxazepan-6-ylmethyl)-7H-purin-6-amine is c1nc(NCC2CNCCOC2)c2[nH]cnc2n1.
What is the InChIKey of N-(1,4-oxazepan-6-ylmethyl)-7H-purin-6-amine?
The InChIKey is GNUVIQRQPUXWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O/c1-2-18-5-8(3-12-1)4-13-10-9-11(15-6-14-9)17-7-16-10/h6-8,12H,1-5H2,(H2,13,14,15,16,17).
What are the key properties of N-(1,4-oxazepan-6-ylmethyl)-7H-purin-6-amine?
N-(1,4-oxazepan-6-ylmethyl)-7H-purin-6-amine has a molecular weight of 248.29 g/mol, XLogP of 0.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-oxazepan-6-ylmethyl)-7H-purin-6-amine is sourced from PubChem (CID 56896614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).