N,9-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpurin-2-amine

C22H19N5O4 — CID 18524076

IUPACN,9-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpurin-2-amine
SMILESCc1nc(Nc2ccc3c(c2)OCCO3)nc2c1ncn2-c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H19N5O4/c1-13-20-21(27(12-23-20)15-3-5-17-19(11-15)31-9-7-29-17)26-22(24-13)25-14-2-4-16-18(10-14)30-8-6-28-16/h2-5,10-12H,6-9H2,1H3,(H,24,25,26)
InChIKeyNUJIPRWTCGNANP-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.41
Rot. Bonds3

About N,9-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpurin-2-amine

N,9-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpurin-2-amine (PubChem CID 18524076) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is N,9-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpurin-2-amine.

Molecular Properties

Compound NameN,9-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpurin-2-amine
PubChem CID18524076
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC NameN,9-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpurin-2-amine
SMILESCc1nc(Nc2ccc3c(c2)OCCO3)nc2c1ncn2-c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H19N5O4/c1-13-20-21(27(12-23-20)15-3-5-17-19(11-15)31-9-7-29-17)26-22(24-13)25-14-2-4-16-18(10-14)30-8-6-28-16/h2-5,10-12H,6-9H2,1H3,(H,24,25,26)
InChIKeyNUJIPRWTCGNANP-UHFFFAOYSA-N
XLogP3.41
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N,9-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpurin-2-amine?
The IUPAC name of N,9-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpurin-2-amine (CID 18524076) is N,9-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpurin-2-amine.
What is the SMILES notation for N,9-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpurin-2-amine?
The canonical SMILES for N,9-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpurin-2-amine is Cc1nc(Nc2ccc3c(c2)OCCO3)nc2c1ncn2-c1ccc2c(c1)OCCO2.
What is the InChIKey of N,9-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpurin-2-amine?
The InChIKey is NUJIPRWTCGNANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-13-20-21(27(12-23-20)15-3-5-17-19(11-15)31-9-7-29-17)26-22(24-13)25-14-2-4-16-18(10-14)30-8-6-28-16/h2-5,10-12H,6-9H2,1H3,(H,24,25,26).
What are the key properties of N,9-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpurin-2-amine?
N,9-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpurin-2-amine has a molecular weight of 417.43 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,9-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpurin-2-amine is sourced from PubChem (CID 18524076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).