3-methyl-3-[[2-(propylamino)-7H-purin-6-yl]amino]butanamide

C13H21N7O — CID 106098807

IUPAC3-methyl-3-[[2-(propylamino)-7H-purin-6-yl]amino]butanamide
SMILESCCCNc1nc(NC(C)(C)CC(N)=O)c2[nH]cnc2n1
InChIInChI=1S/C13H21N7O/c1-4-5-15-12-18-10-9(16-7-17-10)11(19-12)20-13(2,3)6-8(14)21/h7H,4-6H2,1-3H3,(H2,14,21)(H3,15,16,17,18,19,20)
InChIKeyHPYIOXLCADHUON-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.24
Rot. Bonds7

About 3-methyl-3-[[2-(propylamino)-7H-purin-6-yl]amino]butanamide

3-methyl-3-[[2-(propylamino)-7H-purin-6-yl]amino]butanamide (PubChem CID 106098807) has the molecular formula C13H21N7O and a molecular weight of 291.36 g/mol. Its IUPAC name is 3-methyl-3-[[2-(propylamino)-7H-purin-6-yl]amino]butanamide.

Molecular Properties

Compound Name3-methyl-3-[[2-(propylamino)-7H-purin-6-yl]amino]butanamide
PubChem CID106098807
Molecular FormulaC13H21N7O
Molecular Weight291.36 g/mol
Exact Mass291.18
IUPAC Name3-methyl-3-[[2-(propylamino)-7H-purin-6-yl]amino]butanamide
SMILESCCCNc1nc(NC(C)(C)CC(N)=O)c2[nH]cnc2n1
InChIInChI=1S/C13H21N7O/c1-4-5-15-12-18-10-9(16-7-17-10)11(19-12)20-13(2,3)6-8(14)21/h7H,4-6H2,1-3H3,(H2,14,21)(H3,15,16,17,18,19,20)
InChIKeyHPYIOXLCADHUON-UHFFFAOYSA-N
XLogP1.24
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-(2-methylbutan-2-yl)-2-N-propyl-7H-purine-2,6-diamine
CID 114783401
3-[(2-amino-7H-purin-6-yl)amino]-3-methylbutanamide
CID 114143219
2-methyl-2-[[2-(propylamino)-7H-purin-6-yl]amino]propane-1,3-diol
CID 114785802
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
2-hydroxy-3-[[2-(propylamino)-7H-purin-6-yl]amino]propanamide
CID 106179008
2-N-ethyl-6-N-(2-methylpentan-2-yl)-7H-purine-2,6-diamine
CID 114786320
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
3-[[2-(propylamino)-7H-purin-6-yl]amino]cyclobutan-1-ol
CID 114785530
3-[[[2-(propylamino)-7H-purin-6-yl]amino]methyl]cyclobutan-1-ol
CID 114785534
6-N-(1-methylcyclopentyl)-2-N-propyl-7H-purine-2,6-diamine
CID 114785405

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[2-(propylamino)-7H-purin-6-yl]amino]butanamide?
The IUPAC name of 3-methyl-3-[[2-(propylamino)-7H-purin-6-yl]amino]butanamide (CID 106098807) is 3-methyl-3-[[2-(propylamino)-7H-purin-6-yl]amino]butanamide.
What is the SMILES notation for 3-methyl-3-[[2-(propylamino)-7H-purin-6-yl]amino]butanamide?
The canonical SMILES for 3-methyl-3-[[2-(propylamino)-7H-purin-6-yl]amino]butanamide is CCCNc1nc(NC(C)(C)CC(N)=O)c2[nH]cnc2n1.
What is the InChIKey of 3-methyl-3-[[2-(propylamino)-7H-purin-6-yl]amino]butanamide?
The InChIKey is HPYIOXLCADHUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7O/c1-4-5-15-12-18-10-9(16-7-17-10)11(19-12)20-13(2,3)6-8(14)21/h7H,4-6H2,1-3H3,(H2,14,21)(H3,15,16,17,18,19,20).
What are the key properties of 3-methyl-3-[[2-(propylamino)-7H-purin-6-yl]amino]butanamide?
3-methyl-3-[[2-(propylamino)-7H-purin-6-yl]amino]butanamide has a molecular weight of 291.36 g/mol, XLogP of 1.24, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[2-(propylamino)-7H-purin-6-yl]amino]butanamide is sourced from PubChem (CID 106098807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).