N-[9-propanoyl-2-(propanoylamino)purin-6-yl]propanamide

C14H18N6O3 — CID 591764

IUPACN-[9-propanoyl-2-(propanoylamino)purin-6-yl]propanamide
SMILESCCC(=O)Nc1nc(NC(=O)CC)c2ncn(C(=O)CC)c2n1
InChIInChI=1S/C14H18N6O3/c1-4-8(21)16-12-11-13(20(7-15-11)10(23)6-3)19-14(18-12)17-9(22)5-2/h7H,4-6H2,1-3H3,(H2,16,17,18,19,21,22)
InChIKeyOKVWHUAHZFKHQW-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.57
Rot. Bonds5

About N-[9-propanoyl-2-(propanoylamino)purin-6-yl]propanamide

N-[9-propanoyl-2-(propanoylamino)purin-6-yl]propanamide (PubChem CID 591764) has the molecular formula C14H18N6O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is N-[9-propanoyl-2-(propanoylamino)purin-6-yl]propanamide.

Molecular Properties

Compound NameN-[9-propanoyl-2-(propanoylamino)purin-6-yl]propanamide
PubChem CID591764
Molecular FormulaC14H18N6O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC NameN-[9-propanoyl-2-(propanoylamino)purin-6-yl]propanamide
SMILESCCC(=O)Nc1nc(NC(=O)CC)c2ncn(C(=O)CC)c2n1
InChIInChI=1S/C14H18N6O3/c1-4-8(21)16-12-11-13(20(7-15-11)10(23)6-3)19-14(18-12)17-9(22)5-2/h7H,4-6H2,1-3H3,(H2,16,17,18,19,21,22)
InChIKeyOKVWHUAHZFKHQW-UHFFFAOYSA-N
XLogP1.57
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[9-propanoyl-2-(propanoylamino)purin-6-yl]propanamide?
The IUPAC name of N-[9-propanoyl-2-(propanoylamino)purin-6-yl]propanamide (CID 591764) is N-[9-propanoyl-2-(propanoylamino)purin-6-yl]propanamide.
What is the SMILES notation for N-[9-propanoyl-2-(propanoylamino)purin-6-yl]propanamide?
The canonical SMILES for N-[9-propanoyl-2-(propanoylamino)purin-6-yl]propanamide is CCC(=O)Nc1nc(NC(=O)CC)c2ncn(C(=O)CC)c2n1.
What is the InChIKey of N-[9-propanoyl-2-(propanoylamino)purin-6-yl]propanamide?
The InChIKey is OKVWHUAHZFKHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3/c1-4-8(21)16-12-11-13(20(7-15-11)10(23)6-3)19-14(18-12)17-9(22)5-2/h7H,4-6H2,1-3H3,(H2,16,17,18,19,21,22).
What are the key properties of N-[9-propanoyl-2-(propanoylamino)purin-6-yl]propanamide?
N-[9-propanoyl-2-(propanoylamino)purin-6-yl]propanamide has a molecular weight of 318.34 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-propanoyl-2-(propanoylamino)purin-6-yl]propanamide is sourced from PubChem (CID 591764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).