9-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-pyridin-4-ylpurin-2-amine

C23H26N8 — CID 142780225

IUPAC9-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-pyridin-4-ylpurin-2-amine
SMILESCN1CCN(Cc2ccc(-c3nc(N)nc4c3nc(-c3ccncc3)n4C)cc2)CC1
InChIInChI=1S/C23H26N8/c1-29-11-13-31(14-12-29)15-16-3-5-17(6-4-16)19-20-22(28-23(24)27-19)30(2)21(26-20)18-7-9-25-10-8-18/h3-10H,11-15H2,1-2H3,(H2,24,27,28)
InChIKeyQAAWIVVPPBOZEB-UHFFFAOYSA-N
MW414.52 g/mol
LogP2.42
Rot. Bonds4

About 9-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-pyridin-4-ylpurin-2-amine

9-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-pyridin-4-ylpurin-2-amine (PubChem CID 142780225) has the molecular formula C23H26N8 and a molecular weight of 414.52 g/mol. Its IUPAC name is 9-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-pyridin-4-ylpurin-2-amine.

Molecular Properties

Compound Name9-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-pyridin-4-ylpurin-2-amine
PubChem CID142780225
Molecular FormulaC23H26N8
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name9-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-pyridin-4-ylpurin-2-amine
SMILESCN1CCN(Cc2ccc(-c3nc(N)nc4c3nc(-c3ccncc3)n4C)cc2)CC1
InChIInChI=1S/C23H26N8/c1-29-11-13-31(14-12-29)15-16-3-5-17(6-4-16)19-20-22(28-23(24)27-19)30(2)21(26-20)18-7-9-25-10-8-18/h3-10H,11-15H2,1-2H3,(H2,24,27,28)
InChIKeyQAAWIVVPPBOZEB-UHFFFAOYSA-N
XLogP2.42
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-pyridin-4-ylpurin-2-amine?
The IUPAC name of 9-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-pyridin-4-ylpurin-2-amine (CID 142780225) is 9-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-pyridin-4-ylpurin-2-amine.
What is the SMILES notation for 9-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-pyridin-4-ylpurin-2-amine?
The canonical SMILES for 9-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-pyridin-4-ylpurin-2-amine is CN1CCN(Cc2ccc(-c3nc(N)nc4c3nc(-c3ccncc3)n4C)cc2)CC1.
What is the InChIKey of 9-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-pyridin-4-ylpurin-2-amine?
The InChIKey is QAAWIVVPPBOZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8/c1-29-11-13-31(14-12-29)15-16-3-5-17(6-4-16)19-20-22(28-23(24)27-19)30(2)21(26-20)18-7-9-25-10-8-18/h3-10H,11-15H2,1-2H3,(H2,24,27,28).
What are the key properties of 9-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-pyridin-4-ylpurin-2-amine?
9-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-pyridin-4-ylpurin-2-amine has a molecular weight of 414.52 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-pyridin-4-ylpurin-2-amine is sourced from PubChem (CID 142780225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).