N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine

C17H17N5O2 — CID 20912622

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine
SMILESc1nc(Nc2ccc3c(c2)OCCO3)c2nc3n(c2n1)CCCC3
InChIInChI=1S/C17H17N5O2/c1-2-6-22-14(3-1)21-15-16(18-10-19-17(15)22)20-11-4-5-12-13(9-11)24-8-7-23-12/h4-5,9-10H,1-3,6-8H2,(H,18,19,20)
InChIKeyGPQIKWKZHGRGJB-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.68
Rot. Bonds2

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine (PubChem CID 20912622) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine
PubChem CID20912622
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine
SMILESc1nc(Nc2ccc3c(c2)OCCO3)c2nc3n(c2n1)CCCC3
InChIInChI=1S/C17H17N5O2/c1-2-6-22-14(3-1)21-15-16(18-10-19-17(15)22)20-11-4-5-12-13(9-11)24-8-7-23-12/h4-5,9-10H,1-3,6-8H2,(H,18,19,20)
InChIKeyGPQIKWKZHGRGJB-UHFFFAOYSA-N
XLogP2.68
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine (CID 20912622) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine is c1nc(Nc2ccc3c(c2)OCCO3)c2nc3n(c2n1)CCCC3.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine?
The InChIKey is GPQIKWKZHGRGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-2-6-22-14(3-1)21-15-16(18-10-19-17(15)22)20-11-4-5-12-13(9-11)24-8-7-23-12/h4-5,9-10H,1-3,6-8H2,(H,18,19,20).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine has a molecular weight of 323.36 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine is sourced from PubChem (CID 20912622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).