9-[3-[4-[[2-amino-6-(methylamino)purin-9-yl]methyl]triazol-1-yl]propyl]-6-N-methylpurine-2,6-diamine

C18H23N15 — CID 122192664

IUPAC9-[3-[4-[[2-amino-6-(methylamino)purin-9-yl]methyl]triazol-1-yl]propyl]-6-N-methylpurine-2,6-diamine
SMILESCNc1nc(N)nc2c1ncn2CCCn1cc(Cn2cnc3c(NC)nc(N)nc32)nn1
InChIInChI=1S/C18H23N15/c1-21-13-11-15(27-17(19)25-13)31(8-23-11)4-3-5-33-7-10(29-30-33)6-32-9-24-12-14(22-2)26-18(20)28-16(12)32/h7-9H,3-6H2,1-2H3,(H3,19,21,25,27)(H3,20,22,26,28)
InChIKeyJWKGPZVTFIBANM-UHFFFAOYSA-N
MW449.49 g/mol
LogP-0.06
Rot. Bonds8

About 9-[3-[4-[[2-amino-6-(methylamino)purin-9-yl]methyl]triazol-1-yl]propyl]-6-N-methylpurine-2,6-diamine

9-[3-[4-[[2-amino-6-(methylamino)purin-9-yl]methyl]triazol-1-yl]propyl]-6-N-methylpurine-2,6-diamine (PubChem CID 122192664) has the molecular formula C18H23N15 and a molecular weight of 449.49 g/mol. Its IUPAC name is 9-[3-[4-[[2-amino-6-(methylamino)purin-9-yl]methyl]triazol-1-yl]propyl]-6-N-methylpurine-2,6-diamine.

Molecular Properties

Compound Name9-[3-[4-[[2-amino-6-(methylamino)purin-9-yl]methyl]triazol-1-yl]propyl]-6-N-methylpurine-2,6-diamine
PubChem CID122192664
Molecular FormulaC18H23N15
Molecular Weight449.49 g/mol
Exact Mass449.23
IUPAC Name9-[3-[4-[[2-amino-6-(methylamino)purin-9-yl]methyl]triazol-1-yl]propyl]-6-N-methylpurine-2,6-diamine
SMILESCNc1nc(N)nc2c1ncn2CCCn1cc(Cn2cnc3c(NC)nc(N)nc32)nn1
InChIInChI=1S/C18H23N15/c1-21-13-11-15(27-17(19)25-13)31(8-23-11)4-3-5-33-7-10(29-30-33)6-32-9-24-12-14(22-2)26-18(20)28-16(12)32/h7-9H,3-6H2,1-2H3,(H3,19,21,25,27)(H3,20,22,26,28)
InChIKeyJWKGPZVTFIBANM-UHFFFAOYSA-N
XLogP-0.06
TPSA194.01 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-[[2-amino-6-(methylamino)purin-9-yl]methyl]triazol-1-yl]propyl]-6-N-methylpurine-2,6-diamine?
The IUPAC name of 9-[3-[4-[[2-amino-6-(methylamino)purin-9-yl]methyl]triazol-1-yl]propyl]-6-N-methylpurine-2,6-diamine (CID 122192664) is 9-[3-[4-[[2-amino-6-(methylamino)purin-9-yl]methyl]triazol-1-yl]propyl]-6-N-methylpurine-2,6-diamine.
What is the SMILES notation for 9-[3-[4-[[2-amino-6-(methylamino)purin-9-yl]methyl]triazol-1-yl]propyl]-6-N-methylpurine-2,6-diamine?
The canonical SMILES for 9-[3-[4-[[2-amino-6-(methylamino)purin-9-yl]methyl]triazol-1-yl]propyl]-6-N-methylpurine-2,6-diamine is CNc1nc(N)nc2c1ncn2CCCn1cc(Cn2cnc3c(NC)nc(N)nc32)nn1.
What is the InChIKey of 9-[3-[4-[[2-amino-6-(methylamino)purin-9-yl]methyl]triazol-1-yl]propyl]-6-N-methylpurine-2,6-diamine?
The InChIKey is JWKGPZVTFIBANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N15/c1-21-13-11-15(27-17(19)25-13)31(8-23-11)4-3-5-33-7-10(29-30-33)6-32-9-24-12-14(22-2)26-18(20)28-16(12)32/h7-9H,3-6H2,1-2H3,(H3,19,21,25,27)(H3,20,22,26,28).
What are the key properties of 9-[3-[4-[[2-amino-6-(methylamino)purin-9-yl]methyl]triazol-1-yl]propyl]-6-N-methylpurine-2,6-diamine?
9-[3-[4-[[2-amino-6-(methylamino)purin-9-yl]methyl]triazol-1-yl]propyl]-6-N-methylpurine-2,6-diamine has a molecular weight of 449.49 g/mol, XLogP of -0.06, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-[[2-amino-6-(methylamino)purin-9-yl]methyl]triazol-1-yl]propyl]-6-N-methylpurine-2,6-diamine is sourced from PubChem (CID 122192664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).