6-N-methyl-6-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7H-purine-2,6-diamine

C12H17N9 — CID 72931500

IUPAC6-N-methyl-6-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7H-purine-2,6-diamine
SMILESCC(C)n1cnnc1CN(C)c1nc(N)nc2nc[nH]c12
InChIInChI=1S/C12H17N9/c1-7(2)21-6-16-19-8(21)4-20(3)11-9-10(15-5-14-9)17-12(13)18-11/h5-7H,4H2,1-3H3,(H3,13,14,15,17,18)
InChIKeyLDPPBGVMXGCUTQ-UHFFFAOYSA-N
MW287.33 g/mol
LogP0.74
Rot. Bonds4

About 6-N-methyl-6-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7H-purine-2,6-diamine

6-N-methyl-6-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7H-purine-2,6-diamine (PubChem CID 72931500) has the molecular formula C12H17N9 and a molecular weight of 287.33 g/mol. Its IUPAC name is 6-N-methyl-6-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-methyl-6-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7H-purine-2,6-diamine
PubChem CID72931500
Molecular FormulaC12H17N9
Molecular Weight287.33 g/mol
Exact Mass287.16
IUPAC Name6-N-methyl-6-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7H-purine-2,6-diamine
SMILESCC(C)n1cnnc1CN(C)c1nc(N)nc2nc[nH]c12
InChIInChI=1S/C12H17N9/c1-7(2)21-6-16-19-8(21)4-20(3)11-9-10(15-5-14-9)17-12(13)18-11/h5-7H,4H2,1-3H3,(H3,13,14,15,17,18)
InChIKeyLDPPBGVMXGCUTQ-UHFFFAOYSA-N
XLogP0.74
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-N-methyl-6-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7H-purine-2,6-diamine with MolForge

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Related Compounds

9-Methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9877796
N,N-dibutyl-7H-purin-6-amine
CID 2155055
6-(pyrrolidin-1-yl)-9H-purine
CID 756690
N,N-dipropyl-9H-purin-6-amine
CID 756688
2,9-Dimethyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9856035
Adenine,N6-I-propyl
CID 907882
2-Propanone, 2-(9H-purin-6-yl)hydrazone
CID 520491
9-Methyl-2-propyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 11608581
5-Butyl-8-methyl-3H-[1,2,4]triazolo[5,1-i]purine
CID 135512719
6-N-butyl-2-N-(1-methylpyrazol-4-yl)-7H-purine-2,6-diamine
CID 162645290
6,6'-Azopurine
CID 101512
N,N-diethyl-7H-purin-6-amine
CID 2815889

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-6-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7H-purine-2,6-diamine?
The IUPAC name of 6-N-methyl-6-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7H-purine-2,6-diamine (CID 72931500) is 6-N-methyl-6-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-methyl-6-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-methyl-6-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7H-purine-2,6-diamine is CC(C)n1cnnc1CN(C)c1nc(N)nc2nc[nH]c12.
What is the InChIKey of 6-N-methyl-6-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7H-purine-2,6-diamine?
The InChIKey is LDPPBGVMXGCUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N9/c1-7(2)21-6-16-19-8(21)4-20(3)11-9-10(15-5-14-9)17-12(13)18-11/h5-7H,4H2,1-3H3,(H3,13,14,15,17,18).
What are the key properties of 6-N-methyl-6-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7H-purine-2,6-diamine?
6-N-methyl-6-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7H-purine-2,6-diamine has a molecular weight of 287.33 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-6-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 72931500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).