8-(2-aminopyrimidin-4-yl)-N-benzyl-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine

C22H19N7O — CID 11047588

IUPAC8-(2-aminopyrimidin-4-yl)-N-benzyl-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine
SMILESCOc1ccnc2c1c(-c1ccnc(N)n1)c1ccnc(NCc3ccccc3)n12
InChIInChI=1S/C22H19N7O/c1-30-17-9-12-24-20-19(17)18(15-7-10-25-21(23)28-15)16-8-11-26-22(29(16)20)27-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,26,27)(H2,23,25,28)
InChIKeyDTIJSCFDKJVDAY-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.54
Rot. Bonds5

About 8-(2-aminopyrimidin-4-yl)-N-benzyl-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine

8-(2-aminopyrimidin-4-yl)-N-benzyl-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine (PubChem CID 11047588) has the molecular formula C22H19N7O and a molecular weight of 397.44 g/mol. Its IUPAC name is 8-(2-aminopyrimidin-4-yl)-N-benzyl-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine.

Molecular Properties

Compound Name8-(2-aminopyrimidin-4-yl)-N-benzyl-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine
PubChem CID11047588
Molecular FormulaC22H19N7O
Molecular Weight397.44 g/mol
Exact Mass397.17
IUPAC Name8-(2-aminopyrimidin-4-yl)-N-benzyl-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine
SMILESCOc1ccnc2c1c(-c1ccnc(N)n1)c1ccnc(NCc3ccccc3)n12
InChIInChI=1S/C22H19N7O/c1-30-17-9-12-24-20-19(17)18(15-7-10-25-21(23)28-15)16-8-11-26-22(29(16)20)27-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,26,27)(H2,23,25,28)
InChIKeyDTIJSCFDKJVDAY-UHFFFAOYSA-N
XLogP3.54
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-(2-aminopyrimidin-4-yl)-N-benzyl-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2-aminopyrimidin-4-yl)-N-benzyl-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine?
The IUPAC name of 8-(2-aminopyrimidin-4-yl)-N-benzyl-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine (CID 11047588) is 8-(2-aminopyrimidin-4-yl)-N-benzyl-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine.
What is the SMILES notation for 8-(2-aminopyrimidin-4-yl)-N-benzyl-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine?
The canonical SMILES for 8-(2-aminopyrimidin-4-yl)-N-benzyl-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine is COc1ccnc2c1c(-c1ccnc(N)n1)c1ccnc(NCc3ccccc3)n12.
What is the InChIKey of 8-(2-aminopyrimidin-4-yl)-N-benzyl-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine?
The InChIKey is DTIJSCFDKJVDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O/c1-30-17-9-12-24-20-19(17)18(15-7-10-25-21(23)28-15)16-8-11-26-22(29(16)20)27-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,26,27)(H2,23,25,28).
What are the key properties of 8-(2-aminopyrimidin-4-yl)-N-benzyl-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine?
8-(2-aminopyrimidin-4-yl)-N-benzyl-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine has a molecular weight of 397.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminopyrimidin-4-yl)-N-benzyl-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine is sourced from PubChem (CID 11047588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).