N-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine

C17H17N5O2 — CID 20912633

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine
SMILESc1nc(NCc2ccc3c(c2)OCO3)c2nc3n(c2n1)CCCC3
InChIInChI=1S/C17H17N5O2/c1-2-6-22-14(3-1)21-15-16(19-9-20-17(15)22)18-8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,1-3,6,8,10H2,(H,18,19,20)
InChIKeyXRELILXMEIBQSR-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.50
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine (PubChem CID 20912633) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine
PubChem CID20912633
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine
SMILESc1nc(NCc2ccc3c(c2)OCO3)c2nc3n(c2n1)CCCC3
InChIInChI=1S/C17H17N5O2/c1-2-6-22-14(3-1)21-15-16(19-9-20-17(15)22)18-8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,1-3,6,8,10H2,(H,18,19,20)
InChIKeyXRELILXMEIBQSR-UHFFFAOYSA-N
XLogP2.50
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine (CID 20912633) is N-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine is c1nc(NCc2ccc3c(c2)OCO3)c2nc3n(c2n1)CCCC3.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine?
The InChIKey is XRELILXMEIBQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-2-6-22-14(3-1)21-15-16(19-9-20-17(15)22)18-8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,1-3,6,8,10H2,(H,18,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine has a molecular weight of 323.36 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine is sourced from PubChem (CID 20912633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).