9-[(6-chloro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N,N-diethylpurin-6-amine

C19H18ClN9 — CID 155813291

IUPAC9-[(6-chloro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N,N-diethylpurin-6-amine
SMILESCCN(CC)c1ncnc2c1ncn2Cc1nnc2c3ccccc3c(Cl)nn12
InChIInChI=1S/C19H18ClN9/c1-3-27(4-2)18-15-19(22-10-21-18)28(11-23-15)9-14-24-25-17-13-8-6-5-7-12(13)16(20)26-29(14)17/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyDDEJAUDJFTUFSP-UHFFFAOYSA-N
MW407.87 g/mol
LogP2.97
Rot. Bonds5

About 9-[(6-chloro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N,N-diethylpurin-6-amine

9-[(6-chloro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N,N-diethylpurin-6-amine (PubChem CID 155813291) has the molecular formula C19H18ClN9 and a molecular weight of 407.87 g/mol. Its IUPAC name is 9-[(6-chloro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N,N-diethylpurin-6-amine.

Molecular Properties

Compound Name9-[(6-chloro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N,N-diethylpurin-6-amine
PubChem CID155813291
Molecular FormulaC19H18ClN9
Molecular Weight407.87 g/mol
Exact Mass407.14
IUPAC Name9-[(6-chloro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N,N-diethylpurin-6-amine
SMILESCCN(CC)c1ncnc2c1ncn2Cc1nnc2c3ccccc3c(Cl)nn12
InChIInChI=1S/C19H18ClN9/c1-3-27(4-2)18-15-19(22-10-21-18)28(11-23-15)9-14-24-25-17-13-8-6-5-7-12(13)16(20)26-29(14)17/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyDDEJAUDJFTUFSP-UHFFFAOYSA-N
XLogP2.97
TPSA89.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[(6-chloro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N,N-diethylpurin-6-amine?
The IUPAC name of 9-[(6-chloro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N,N-diethylpurin-6-amine (CID 155813291) is 9-[(6-chloro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N,N-diethylpurin-6-amine.
What is the SMILES notation for 9-[(6-chloro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N,N-diethylpurin-6-amine?
The canonical SMILES for 9-[(6-chloro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N,N-diethylpurin-6-amine is CCN(CC)c1ncnc2c1ncn2Cc1nnc2c3ccccc3c(Cl)nn12.
What is the InChIKey of 9-[(6-chloro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N,N-diethylpurin-6-amine?
The InChIKey is DDEJAUDJFTUFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN9/c1-3-27(4-2)18-15-19(22-10-21-18)28(11-23-15)9-14-24-25-17-13-8-6-5-7-12(13)16(20)26-29(14)17/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of 9-[(6-chloro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N,N-diethylpurin-6-amine?
9-[(6-chloro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N,N-diethylpurin-6-amine has a molecular weight of 407.87 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6-chloro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-N,N-diethylpurin-6-amine is sourced from PubChem (CID 155813291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).