2-methyl-2-[[2-(propylamino)-7H-purin-6-yl]amino]propane-1,3-diol

C12H20N6O2 — CID 114785802

IUPAC2-methyl-2-[[2-(propylamino)-7H-purin-6-yl]amino]propane-1,3-diol
SMILESCCCNc1nc(NC(C)(CO)CO)c2[nH]cnc2n1
InChIInChI=1S/C12H20N6O2/c1-3-4-13-11-16-9-8(14-7-15-9)10(17-11)18-12(2,5-19)6-20/h7,19-20H,3-6H2,1-2H3,(H3,13,14,15,16,17,18)
InChIKeyYGZVLNUVOCLBSZ-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.33
Rot. Bonds7

About 2-methyl-2-[[2-(propylamino)-7H-purin-6-yl]amino]propane-1,3-diol

2-methyl-2-[[2-(propylamino)-7H-purin-6-yl]amino]propane-1,3-diol (PubChem CID 114785802) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-methyl-2-[[2-(propylamino)-7H-purin-6-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-methyl-2-[[2-(propylamino)-7H-purin-6-yl]amino]propane-1,3-diol
PubChem CID114785802
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name2-methyl-2-[[2-(propylamino)-7H-purin-6-yl]amino]propane-1,3-diol
SMILESCCCNc1nc(NC(C)(CO)CO)c2[nH]cnc2n1
InChIInChI=1S/C12H20N6O2/c1-3-4-13-11-16-9-8(14-7-15-9)10(17-11)18-12(2,5-19)6-20/h7,19-20H,3-6H2,1-2H3,(H3,13,14,15,16,17,18)
InChIKeyYGZVLNUVOCLBSZ-UHFFFAOYSA-N
XLogP0.33
TPSA118.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-methyl-2-[[2-(propylamino)-7H-purin-6-yl]amino]propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-N-(2-methylbutan-2-yl)-2-N-propyl-7H-purine-2,6-diamine
CID 114783401
2-N,6-N-dipropyl-7H-purine-2,6-diamine
CID 114783634
6-N-(2,2-dimethylpropyl)-2-N-propyl-7H-purine-2,6-diamine
CID 114784070
3-methyl-3-[[2-(propylamino)-7H-purin-6-yl]amino]butanamide
CID 106098807
1-[[2-(propylamino)-7H-purin-6-yl]amino]propan-2-ol
CID 114783868
6-N-(2-methoxyethyl)-2-N-propyl-7H-purine-2,6-diamine
CID 114783641
2-hydroxy-3-[[2-(propylamino)-7H-purin-6-yl]amino]propanamide
CID 106179008
3-[[2-(propylamino)-7H-purin-6-yl]amino]cyclobutan-1-ol
CID 114785530
2-N-ethyl-6-N-(2-methylpentan-2-yl)-7H-purine-2,6-diamine
CID 114786320
3-[[[2-(propylamino)-7H-purin-6-yl]amino]methyl]cyclobutan-1-ol
CID 114785534
2-ethyl-2-[[2-(methylamino)-7H-purin-6-yl]amino]butan-1-ol
CID 114785002
6-N-(1-methylcyclopentyl)-2-N-propyl-7H-purine-2,6-diamine
CID 114785405

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-(propylamino)-7H-purin-6-yl]amino]propane-1,3-diol?
The IUPAC name of 2-methyl-2-[[2-(propylamino)-7H-purin-6-yl]amino]propane-1,3-diol (CID 114785802) is 2-methyl-2-[[2-(propylamino)-7H-purin-6-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-methyl-2-[[2-(propylamino)-7H-purin-6-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-methyl-2-[[2-(propylamino)-7H-purin-6-yl]amino]propane-1,3-diol is CCCNc1nc(NC(C)(CO)CO)c2[nH]cnc2n1.
What is the InChIKey of 2-methyl-2-[[2-(propylamino)-7H-purin-6-yl]amino]propane-1,3-diol?
The InChIKey is YGZVLNUVOCLBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-3-4-13-11-16-9-8(14-7-15-9)10(17-11)18-12(2,5-19)6-20/h7,19-20H,3-6H2,1-2H3,(H3,13,14,15,16,17,18).
What are the key properties of 2-methyl-2-[[2-(propylamino)-7H-purin-6-yl]amino]propane-1,3-diol?
2-methyl-2-[[2-(propylamino)-7H-purin-6-yl]amino]propane-1,3-diol has a molecular weight of 280.33 g/mol, XLogP of 0.33, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-(propylamino)-7H-purin-6-yl]amino]propane-1,3-diol is sourced from PubChem (CID 114785802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).