1-(2-amino-7H-purin-6-yl)-4-(bromomethyl)pyrrolidin-2-one

C10H11BrN6O — CID 168505942

IUPAC1-(2-amino-7H-purin-6-yl)-4-(bromomethyl)pyrrolidin-2-one
SMILESNc1nc(N2CC(CBr)CC2=O)c2[nH]cnc2n1
InChIInChI=1S/C10H11BrN6O/c11-2-5-1-6(18)17(3-5)9-7-8(14-4-13-7)15-10(12)16-9/h4-5H,1-3H2,(H3,12,13,14,15,16)
InChIKeyKXRKHYFUDMPVED-UHFFFAOYSA-N
MW311.14 g/mol
LogP0.68
Rot. Bonds2

About 1-(2-amino-7H-purin-6-yl)-4-(bromomethyl)pyrrolidin-2-one

1-(2-amino-7H-purin-6-yl)-4-(bromomethyl)pyrrolidin-2-one (PubChem CID 168505942) has the molecular formula C10H11BrN6O and a molecular weight of 311.14 g/mol. Its IUPAC name is 1-(2-amino-7H-purin-6-yl)-4-(bromomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-7H-purin-6-yl)-4-(bromomethyl)pyrrolidin-2-one
PubChem CID168505942
Molecular FormulaC10H11BrN6O
Molecular Weight311.14 g/mol
Exact Mass310.02
IUPAC Name1-(2-amino-7H-purin-6-yl)-4-(bromomethyl)pyrrolidin-2-one
SMILESNc1nc(N2CC(CBr)CC2=O)c2[nH]cnc2n1
InChIInChI=1S/C10H11BrN6O/c11-2-5-1-6(18)17(3-5)9-7-8(14-4-13-7)15-10(12)16-9/h4-5H,1-3H2,(H3,12,13,14,15,16)
InChIKeyKXRKHYFUDMPVED-UHFFFAOYSA-N
XLogP0.68
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-7H-purin-6-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509263
4-amino-1-(2-amino-7H-purin-6-yl)pyrrolidin-2-one
CID 168700963
1-(2-chloro-7H-purin-6-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671942
4-(aminomethyl)-1-(7H-purin-6-yl)pyrrolidin-2-one
CID 168661465
4-(2-amino-7H-purin-6-yl)piperazine-2,6-dione
CID 114785546
[5-oxo-1-(7H-purin-6-yl)pyrrolidin-3-yl]methanesulfonamide
CID 168683385
1-(3-aminopyrazin-2-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506379
1-(6-amino-7H-purin-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663911
4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one
CID 168505923
1-(6-chloro-7H-purin-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663822
1-(2-chloro-7H-purin-6-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692060
5-[[1-(2-amino-7H-purin-6-yl)piperidin-4-yl]methyl]-1H-pyridin-2-one
CID 137343874

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-7H-purin-6-yl)-4-(bromomethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-amino-7H-purin-6-yl)-4-(bromomethyl)pyrrolidin-2-one (CID 168505942) is 1-(2-amino-7H-purin-6-yl)-4-(bromomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-amino-7H-purin-6-yl)-4-(bromomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-amino-7H-purin-6-yl)-4-(bromomethyl)pyrrolidin-2-one is Nc1nc(N2CC(CBr)CC2=O)c2[nH]cnc2n1.
What is the InChIKey of 1-(2-amino-7H-purin-6-yl)-4-(bromomethyl)pyrrolidin-2-one?
The InChIKey is KXRKHYFUDMPVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN6O/c11-2-5-1-6(18)17(3-5)9-7-8(14-4-13-7)15-10(12)16-9/h4-5H,1-3H2,(H3,12,13,14,15,16).
What are the key properties of 1-(2-amino-7H-purin-6-yl)-4-(bromomethyl)pyrrolidin-2-one?
1-(2-amino-7H-purin-6-yl)-4-(bromomethyl)pyrrolidin-2-one has a molecular weight of 311.14 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-7H-purin-6-yl)-4-(bromomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168505942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).