N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-7H-purin-6-amine

C15H15N5O2 — CID 133385463

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-7H-purin-6-amine
SMILESc1cc(CNc2ncnc3nc[nH]c23)c2c(c1)OCCCO2
InChIInChI=1S/C15H15N5O2/c1-3-10(13-11(4-1)21-5-2-6-22-13)7-16-14-12-15(18-8-17-12)20-9-19-14/h1,3-4,8-9H,2,5-7H2,(H2,16,17,18,19,20)
InChIKeyRUSWFNCTCNNUQD-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.13
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-7H-purin-6-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-7H-purin-6-amine (PubChem CID 133385463) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-7H-purin-6-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-7H-purin-6-amine
PubChem CID133385463
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-7H-purin-6-amine
SMILESc1cc(CNc2ncnc3nc[nH]c23)c2c(c1)OCCCO2
InChIInChI=1S/C15H15N5O2/c1-3-10(13-11(4-1)21-5-2-6-22-13)7-16-14-12-15(18-8-17-12)20-9-19-14/h1,3-4,8-9H,2,5-7H2,(H2,16,17,18,19,20)
InChIKeyRUSWFNCTCNNUQD-UHFFFAOYSA-N
XLogP2.13
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dihydro-2H-chromen-4-ylmethyl)-7H-purin-6-amine
CID 133293354
2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69242881
2-[(7H-purin-6-ylamino)methyl]benzenesulfonic acid
CID 87748569
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1H-imidazol-2-ylmethyl)methanamine
CID 64547210
N-[(2-amino-3-propan-2-ylphenyl)methyl]-7H-purin-6-amine
CID 67542477
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-7H-purin-6-amine
CID 47078601
N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-6-amine
CID 60504397
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-ethyl-4-methyl-1H-pyrazol-3-amine
CID 71848009
3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol
CID 69243142
2-[(7H-purin-6-ylamino)methyl]benzene-1,4-diol
CID 69242422
N-[(3-fluoro-4-pyridinyl)methyl]-7H-purin-6-amine
CID 171679663
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-ethyl-1-methylpyrazol-4-amine
CID 103908992

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-7H-purin-6-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-7H-purin-6-amine (CID 133385463) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-7H-purin-6-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-7H-purin-6-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-7H-purin-6-amine is c1cc(CNc2ncnc3nc[nH]c23)c2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-7H-purin-6-amine?
The InChIKey is RUSWFNCTCNNUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2/c1-3-10(13-11(4-1)21-5-2-6-22-13)7-16-14-12-15(18-8-17-12)20-9-19-14/h1,3-4,8-9H,2,5-7H2,(H2,16,17,18,19,20).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-7H-purin-6-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-7H-purin-6-amine has a molecular weight of 297.32 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-7H-purin-6-amine is sourced from PubChem (CID 133385463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).