6-N-benzyl-9-propan-2-yl-8-N-pyrimidin-2-ylpurine-6,8-diamine

C19H20N8 — CID 117078939

IUPAC6-N-benzyl-9-propan-2-yl-8-N-pyrimidin-2-ylpurine-6,8-diamine
SMILESCC(C)n1c(Nc2ncccn2)nc2c(NCc3ccccc3)ncnc21
InChIInChI=1S/C19H20N8/c1-13(2)27-17-15(25-19(27)26-18-20-9-6-10-21-18)16(23-12-24-17)22-11-14-7-4-3-5-8-14/h3-10,12-13H,11H2,1-2H3,(H,22,23,24)(H,20,21,25,26)
InChIKeyBQKZLBXSUFDYAP-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.55
Rot. Bonds6

About 6-N-benzyl-9-propan-2-yl-8-N-pyrimidin-2-ylpurine-6,8-diamine

6-N-benzyl-9-propan-2-yl-8-N-pyrimidin-2-ylpurine-6,8-diamine (PubChem CID 117078939) has the molecular formula C19H20N8 and a molecular weight of 360.43 g/mol. Its IUPAC name is 6-N-benzyl-9-propan-2-yl-8-N-pyrimidin-2-ylpurine-6,8-diamine.

Molecular Properties

Compound Name6-N-benzyl-9-propan-2-yl-8-N-pyrimidin-2-ylpurine-6,8-diamine
PubChem CID117078939
Molecular FormulaC19H20N8
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Name6-N-benzyl-9-propan-2-yl-8-N-pyrimidin-2-ylpurine-6,8-diamine
SMILESCC(C)n1c(Nc2ncccn2)nc2c(NCc3ccccc3)ncnc21
InChIInChI=1S/C19H20N8/c1-13(2)27-17-15(25-19(27)26-18-20-9-6-10-21-18)16(23-12-24-17)22-11-14-7-4-3-5-8-14/h3-10,12-13H,11H2,1-2H3,(H,22,23,24)(H,20,21,25,26)
InChIKeyBQKZLBXSUFDYAP-UHFFFAOYSA-N
XLogP3.55
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-9-propan-2-yl-8-N-pyrimidin-2-ylpurine-6,8-diamine?
The IUPAC name of 6-N-benzyl-9-propan-2-yl-8-N-pyrimidin-2-ylpurine-6,8-diamine (CID 117078939) is 6-N-benzyl-9-propan-2-yl-8-N-pyrimidin-2-ylpurine-6,8-diamine.
What is the SMILES notation for 6-N-benzyl-9-propan-2-yl-8-N-pyrimidin-2-ylpurine-6,8-diamine?
The canonical SMILES for 6-N-benzyl-9-propan-2-yl-8-N-pyrimidin-2-ylpurine-6,8-diamine is CC(C)n1c(Nc2ncccn2)nc2c(NCc3ccccc3)ncnc21.
What is the InChIKey of 6-N-benzyl-9-propan-2-yl-8-N-pyrimidin-2-ylpurine-6,8-diamine?
The InChIKey is BQKZLBXSUFDYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8/c1-13(2)27-17-15(25-19(27)26-18-20-9-6-10-21-18)16(23-12-24-17)22-11-14-7-4-3-5-8-14/h3-10,12-13H,11H2,1-2H3,(H,22,23,24)(H,20,21,25,26).
What are the key properties of 6-N-benzyl-9-propan-2-yl-8-N-pyrimidin-2-ylpurine-6,8-diamine?
6-N-benzyl-9-propan-2-yl-8-N-pyrimidin-2-ylpurine-6,8-diamine has a molecular weight of 360.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-9-propan-2-yl-8-N-pyrimidin-2-ylpurine-6,8-diamine is sourced from PubChem (CID 117078939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).