9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine

C23H22N8 — CID 117084811

IUPAC9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3cccnc3)nc(Nc3ccc4ncccc4c3)nc21
InChIInChI=1S/C23H22N8/c1-15(2)31-14-27-20-21(26-13-16-5-3-9-24-12-16)29-23(30-22(20)31)28-18-7-8-19-17(11-18)6-4-10-25-19/h3-12,14-15H,13H2,1-2H3,(H2,26,28,29,30)
InChIKeyCPVSGXJTKUZCDR-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.71
Rot. Bonds6

About 9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine

9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine (PubChem CID 117084811) has the molecular formula C23H22N8 and a molecular weight of 410.49 g/mol. Its IUPAC name is 9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine.

Molecular Properties

Compound Name9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine
PubChem CID117084811
Molecular FormulaC23H22N8
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3cccnc3)nc(Nc3ccc4ncccc4c3)nc21
InChIInChI=1S/C23H22N8/c1-15(2)31-14-27-20-21(26-13-16-5-3-9-24-12-16)29-23(30-22(20)31)28-18-7-8-19-17(11-18)6-4-10-25-19/h3-12,14-15H,13H2,1-2H3,(H2,26,28,29,30)
InChIKeyCPVSGXJTKUZCDR-UHFFFAOYSA-N
XLogP4.71
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine?
The IUPAC name of 9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine (CID 117084811) is 9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine.
What is the SMILES notation for 9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine?
The canonical SMILES for 9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine is CC(C)n1cnc2c(NCc3cccnc3)nc(Nc3ccc4ncccc4c3)nc21.
What is the InChIKey of 9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine?
The InChIKey is CPVSGXJTKUZCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8/c1-15(2)31-14-27-20-21(26-13-16-5-3-9-24-12-16)29-23(30-22(20)31)28-18-7-8-19-17(11-18)6-4-10-25-19/h3-12,14-15H,13H2,1-2H3,(H2,26,28,29,30).
What are the key properties of 9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine?
9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine has a molecular weight of 410.49 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-6-N-(pyridin-3-ylmethyl)-2-N-quinolin-6-ylpurine-2,6-diamine is sourced from PubChem (CID 117084811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).